MiMeDB: Showing metabocard for 2,5-Diaminopyrimidine nucleoside triphosphate (MMDBc0029989)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:49:38 UTC

Update Date

2022-08-31 17:38:27 UTC

Metabolite ID

MMDBc0029989

Metabolite Identification

Common Name

2,5-Diaminopyrimidine nucleoside triphosphate

Description

2,5-diaminopyrimidine nucleoside triphosphate is a member of the chemical class known as Pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303102016452D          

 31 32  0  0  1  0            999 V2000
   18.7262   -6.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3940   -5.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9804   -6.9003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0610   -6.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8055   -6.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2898   -7.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4950   -7.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2773   -5.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8918   -4.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8918   -4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -5.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4628   -4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4628   -4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6063   -5.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7484   -3.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -2.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5806   -5.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4370   -5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6400   -5.4512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6424   -6.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8429   -5.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6422   -4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0459   -5.4467    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2489   -5.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0481   -4.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4518   -5.4423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4543   -6.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -5.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4541   -4.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  1  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 18  1  1  0  0  0
  8 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0006821
     RDKit          3D
2,5-Diaminopyrimidine nucleoside triphosphate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -4.9464   -2.9654   -0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584   -1.6748    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -0.7281   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    0.5364    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.4952   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    1.0762   -0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4589    0.0284   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0674   -0.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8227   -0.6745   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.7516   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.4339    0.0517 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4020   -1.8249   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -2.8698    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.2945    1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.4845    0.8655 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7735    0.7811    2.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    1.9522    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.4635   -0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -1.0867    0.8973 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7570   -1.6260    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -2.2901    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    0.1123    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.2893   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435    1.3113   -2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    2.1404   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4353    3.1317   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    0.8972    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    2.1927    1.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754   -0.1013    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104    0.1748    1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.3509    0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -3.8009    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -3.0715   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    2.4540    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    0.8410   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.7819   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.6681    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.0216    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -3.5691    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    2.0268   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493   -2.5031    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    0.8453    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.6691   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.4785   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    2.5339    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.9099   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730    2.7843    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    2.5732    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -2.1003    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31  2  1  0
 25  6  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  6
  8 36  1  6
  9 37  1  0
  9 38  1  0
 13 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  6
 24 44  1  0
 25 45  1  1
 26 46  1  0
 28 47  1  0
 28 48  1  0
 31 49  1  0
M  END


  Mrv1652303102016452D          

 31 32  0  0  1  0            999 V2000
   18.7262   -6.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3940   -5.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9804   -6.9003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0610   -6.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8055   -6.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2898   -7.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4950   -7.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2773   -5.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8918   -4.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8918   -4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -5.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4628   -4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4628   -4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6063   -5.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7484   -3.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   -2.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5806   -5.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4370   -5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6400   -5.4512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6424   -6.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8429   -5.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6422   -4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0459   -5.4467    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2489   -5.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0481   -4.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4518   -5.4423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4543   -6.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -5.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4541   -4.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  1  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 18  1  1  0  0  0
  8 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029989

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(N)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1

> <INCHI_KEY>
CRXOALRUOMUPMC-UMMCILCDSA-N

> <FORMULA>
C9H18N5O14P3

> <MOLECULAR_WEIGHT>
513.1856

> <EXACT_MASS>
513.006309845

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.567813104504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-5.053593479589916

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.565900847157087

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8059325385931797

> <JCHEM_PKA_STRONGEST_BASIC>
1.5840369526084916

> <JCHEM_POLAR_SURFACE_AREA>
315.03999999999996

> <JCHEM_REFRACTIVITY>
103.80229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006821
     RDKit          3D
2,5-Diaminopyrimidine nucleoside triphosphate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -4.9464   -2.9654   -0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584   -1.6748    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -0.7281   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    0.5364    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.4952   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    1.0762   -0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4589    0.0284   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0674   -0.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8227   -0.6745   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.7516   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.4339    0.0517 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4020   -1.8249   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -2.8698    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.2945    1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.4845    0.8655 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7735    0.7811    2.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    1.9522    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.4635   -0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -1.0867    0.8973 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7570   -1.6260    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -2.2901    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    0.1123    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.2893   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435    1.3113   -2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    2.1404   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4353    3.1317   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    0.8972    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    2.1927    1.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754   -0.1013    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104    0.1748    1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.3509    0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -3.8009    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -3.0715   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    2.4540    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    0.8410   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.7819   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.6681    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.0216    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -3.5691    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    2.0268   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493   -2.5031    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    0.8453    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.6691   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.4785   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    2.5339    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.9099   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730    2.7843    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    2.5732    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -2.1003    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31  2  1  0
 25  6  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  6
  8 36  1  6
  9 37  1  0
  9 38  1  0
 13 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  6
 24 44  1  0
 25 45  1  1
 26 46  1  0
 28 47  1  0
 28 48  1  0
 31 49  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      34.956 -11.416   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      36.202 -10.511   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      35.430 -12.881   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.447 -11.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.970 -12.882   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      37.874 -14.129   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      34.524 -14.126   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      34.118 -10.182   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      42.731  -7.531   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      42.731  -9.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.398  -6.761   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      41.398  -9.841   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      40.064  -7.531   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.064  -9.071   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      44.065  -9.841   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      38.730  -6.761   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      41.398  -5.221   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      38.417  -9.736   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      32.549 -10.180   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      31.061 -10.176   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      31.066 -11.669   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.573 -10.171   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.065  -8.688   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      28.086 -10.167   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      28.090 -11.660   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      26.598 -10.163   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.090  -8.679   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      25.110 -10.159   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      25.115 -11.652   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      23.622 -10.155   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.114  -8.671   0.000  0.00  0.00           O+0
CONECT    1    2    3    8                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    5   18                                                  
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    1   19                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12   15                                                  
CONECT   11    9   13   17                                                  
CONECT   12   10   14                                                       
CONECT   13   11   14   16                                                  
CONECT   14   12   13   18                                                  
CONECT   15   10                                                            
CONECT   16   13                                                            
CONECT   17   11                                                            
CONECT   18   14    4                                                       
CONECT   19    8   20                                                       
CONECT   20   21   19   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   24                                                       
CONECT   23   20                                                            
CONECT   24   25   22   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0006821
HETATM    1  N1  UNL     1      -4.946  -2.965  -0.524  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.158  -1.675   0.008  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.247  -0.728  -0.209  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.316   0.536   0.232  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.298   1.495  -0.042  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.169   1.076  -0.818  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.459   0.028  -0.226  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.294  -0.067  -0.948  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.823  -0.674  -0.122  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.982  -0.752  -0.893  1.00  0.00           O  
HETATM   11  P1  UNL     1       3.216  -1.434   0.052  1.00  0.00           P  
HETATM   12  O3  UNL     1       4.402  -1.825  -0.791  1.00  0.00           O  
HETATM   13  O4  UNL     1       2.648  -2.870   0.788  1.00  0.00           O  
HETATM   14  O5  UNL     1       3.640  -0.295   1.218  1.00  0.00           O  
HETATM   15  P2  UNL     1       5.085   0.484   0.865  1.00  0.00           P  
HETATM   16  O6  UNL     1       5.774   0.781   2.185  1.00  0.00           O  
HETATM   17  O7  UNL     1       4.725   1.952   0.129  1.00  0.00           O  
HETATM   18  O8  UNL     1       6.122  -0.463  -0.068  1.00  0.00           O  
HETATM   19  P3  UNL     1       7.379  -1.087   0.897  1.00  0.00           P  
HETATM   20  O9  UNL     1       6.757  -1.626   2.153  1.00  0.00           O  
HETATM   21  O10 UNL     1       8.196  -2.290   0.030  1.00  0.00           O  
HETATM   22  O11 UNL     1       8.501   0.112   1.280  1.00  0.00           O  
HETATM   23  C6  UNL     1       0.052   1.289  -1.469  1.00  0.00           C  
HETATM   24  O12 UNL     1      -0.143   1.311  -2.869  1.00  0.00           O  
HETATM   25  C7  UNL     1      -1.094   2.140  -0.903  1.00  0.00           C  
HETATM   26  O13 UNL     1      -1.435   3.132  -1.803  1.00  0.00           O  
HETATM   27  C8  UNL     1      -5.422   0.897   0.977  1.00  0.00           C  
HETATM   28  N4  UNL     1      -5.603   2.193   1.493  1.00  0.00           N  
HETATM   29  C9  UNL     1      -6.375  -0.101   1.202  1.00  0.00           C  
HETATM   30  O14 UNL     1      -7.410   0.175   1.880  1.00  0.00           O  
HETATM   31  N5  UNL     1      -6.247  -1.351   0.731  1.00  0.00           N  
HETATM   32  H1  UNL     1      -5.192  -3.801   0.033  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.548  -3.071  -1.465  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.374   2.454   0.307  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.466   0.841  -1.868  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.486  -0.782  -1.794  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.491  -1.668   0.236  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.038  -0.022   0.741  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.717  -3.569   0.077  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.123   2.027  -0.772  1.00  0.00           H  
HETATM   41  H10 UNL     1       9.049  -2.503   0.491  1.00  0.00           H  
HETATM   42  H11 UNL     1       8.513   0.845   0.627  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.029   1.669  -1.177  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.639   0.478  -3.143  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.821   2.534   0.104  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.816   3.910  -1.286  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.373   2.784   1.135  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.981   2.573   2.226  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.951  -2.100   0.893  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3   31
CONECT    3    4
CONECT    4    5   27   27
CONECT    5    6   34
CONECT    6    7   25   35
CONECT    7    8
CONECT    8    9   23   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   39
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   40
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   41
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   45
CONECT   26   46
CONECT   27   28   29
CONECT   28   47   48
CONECT   29   30   30   31
CONECT   31   49
END

HMDB0006821
     RDKit          3D
2,5-Diaminopyrimidine nucleoside triphosphate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -4.9464   -2.9654   -0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584   -1.6748    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -0.7281   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    0.5364    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.4952   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    1.0762   -0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4589    0.0284   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0674   -0.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8227   -0.6745   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.7516   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.4339    0.0517 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4020   -1.8249   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -2.8698    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.2945    1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.4845    0.8655 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7735    0.7811    2.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254    1.9522    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.4635   -0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -1.0867    0.8973 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7570   -1.6260    2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -2.2901    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    0.1123    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.2893   -1.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435    1.3113   -2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    2.1404   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4353    3.1317   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    0.8972    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    2.1927    1.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754   -0.1013    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104    0.1748    1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.3509    0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -3.8009    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -3.0715   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    2.4540    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    0.8410   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.7819   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.6681    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.0216    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -3.5691    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    2.0268   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493   -2.5031    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    0.8453    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.6691   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.4785   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    2.5339    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.9099   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730    2.7843    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    2.5732    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -2.1003    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31  2  1  0
 25  6  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  6
  8 36  1  6
  9 37  1  0
  9 38  1  0
 13 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  6
 24 44  1  0
 25 45  1  1
 26 46  1  0
 28 47  1  0
 28 48  1  0
 31 49  1  0
M  END

Synonyms

Value	Source
2,5-Diamino-3,4-dihydro-4-oxo-6-(5-triphosphoribosylamino)pyrimidine	ChEBI
2,5-Diaminopyrimidine nucleoside triphosphoric acid	Generator
2,5-Diaminopyrimidine nucleoside triphosphate	ChEBI

Molecular Formula

C₉H₁₈N₅O₁₄P₃

Average Mass

513.1856

Monoisotopic Mass

513.006309845

IUPAC Name

({[({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(N)C(=O)N1

InChI Identifier

InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1

InChI Key

CRXOALRUOMUPMC-UMMCILCDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Hydropyrimidine
Organic phosphoric acid derivative
Tetrahydrofuran
Heteroaromatic compound
Vinylogous amide
1,2-diol
Secondary alcohol
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:929 )
pyrimidone (CHEBI:929 )
N-glycosyl compound (CHEBI:929 )
ribose triphosphate (CHEBI:929 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.65 g/L	ALOGPS
logP	-1	ALOGPS
logP	-5.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	1.58	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	315.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.8 m³·mol⁻¹	ChemAxon
Polarizability	38.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-8976500000-fc74ac469e1bfdc52754	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01wf-4149225000-9b519bd8b351ee01e7e5	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0911410000-3fe6a62736feeecaf0d8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1900000000-96cf76746a620dbd2dd3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3900000000-818a00c0207cb46c6c25	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01po-1910130000-87b06c4e5468ba593493	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9430100000-349078d69c21dd6055d9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9610000000-d08645bd83668ca53ce6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000290000-66137c53351cf7e8e0e6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r6-0957550000-232124a152d73110ca46	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-1962000000-34c3206db80eebfca9d6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0100090000-dd48fae9734e9e4423f9	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-6524910000-56018d5bc4e890441395	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-8c775e50a813856b5458	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192556	GTP cyclohydrolase 1	Unknown	P30793	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002705	Formamidopyrimidine nucleoside triphosphate	Formic acid	Not Available	VMH	10727395
MMDBr0002706	Formamidopyrimidine nucleoside triphosphate	Formic acid	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	10727395
MMDBr0002707	2,5-Diaminopyrimidine nucleoside triphosphate	2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine	Not Available	VMH	10727395
MMDBr0002708	2,5-Diaminopyrimidine nucleoside triphosphate	2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH	10727395

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	181	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	298	Pig ; Human feces; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	116	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006821

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024101

KNApSAcK ID

Not Available

Chemspider ID

389683

KEGG Compound ID

C05923

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440841

PDB ID

Not Available

ChEBI ID

929

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 2,5-Diaminopyrimidine nucleoside triphosphate (MMDBc0029989)

MOL for #<Metabolite:0x00007fdb511e9478>

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PDB for #<Metabolite:0x00007fdb511e9478>

3D PDB for #<Metabolite:0x00007fdb511e9478>

SMILES for #<Metabolite:0x00007fdb511e9478>

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Structure for #<Metabolite:0x00007fdb511e9478>

3D Structure for #<Metabolite:0x00007fdb511e9478>