MiMeDB: Showing metabocard for 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine (MMDBc0029841)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:43:50 UTC

Update Date

2022-08-31 17:19:17 UTC

Metabolite ID

MMDBc0029841

Metabolite Identification

Common Name

2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine

Description

2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine is involved in folate biosynthesis. 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine is created from 2,5-Diaminopyrimidine nucleoside triphosphate by GTP cyclohydrolase I [EC:3.5.4.16]. 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine can be converted into 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine

Structure

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


  Mrv0541 02231220522D          

 31 31  0  0  0  0            999 V2000
   16.0672   -9.9371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527  -11.1747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -12.4121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -7.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -6.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672  -10.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8922   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -11.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652  -11.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9402  -10.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -13.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4632  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0685   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  2  0  0  0  0
 13 31  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0006823
     RDKit          3D
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyr...
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.1627   -3.0943    1.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -1.8404    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -1.2345    0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.0581   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.4966   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.5873   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482    1.8443   -1.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.0277   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.5955   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.0004   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.8289   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.8769   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.4177   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.7898   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.4749   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.4837    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.0906   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.0578    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.7069    0.5204 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8933    2.9299    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.0914   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4742    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.5108    1.2731 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0299   -1.6725    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.4003    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -1.1825    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -1.7878    2.2586 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1354   -3.0112    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -0.5363    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -2.2444    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.2062    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -3.3010    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -3.8110    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    2.6429   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.9116   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5066   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1408    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -1.0225   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.4166   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -1.5082   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.4689   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.2992    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.1213    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.0176   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.7786   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.0854   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.2590    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424   -3.0499    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.6638    0.3689 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  8 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END


  Mrv0541 02231220522D          

 31 31  0  0  0  0            999 V2000
   16.0672   -9.9371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527  -11.1747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -12.4121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -7.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -6.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672  -10.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8922   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -11.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652  -11.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9402  -10.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -13.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4632  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0685   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  2  0  0  0  0
 13 31  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029841

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)

> <INCHI_KEY>
ZJYBJXKSWQPKFW-UHFFFAOYSA-N

> <FORMULA>
C9H18N5O14P3

> <MOLECULAR_WEIGHT>
513.1856

> <EXACT_MASS>
513.006309845

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93567151573804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-6.249174775296611

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.511092606182675

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8923948693349621

> <JCHEM_PKA_STRONGEST_BASIC>
3.7247947764077143

> <JCHEM_POLAR_SURFACE_AREA>
322.87999999999994

> <JCHEM_REFRACTIVITY>
105.24069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({5-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006823
     RDKit          3D
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyr...
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.1627   -3.0943    1.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -1.8404    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -1.2345    0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.0581   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.4966   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.5873   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482    1.8443   -1.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.0277   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.5955   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.0004   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.8289   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.8769   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.4177   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.7898   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.4749   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.4837    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.0906   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.0578    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.7069    0.5204 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8933    2.9299    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.0914   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4742    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.5108    1.2731 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0299   -1.6725    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.4003    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -1.1825    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -1.7878    2.2586 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1354   -3.0112    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -0.5363    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -2.2444    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.2062    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -3.3010    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -3.8110    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    2.6429   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.9116   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5066   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1408    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -1.0225   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.4166   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -1.5082   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.4689   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.2992    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.1213    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.0176   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.7786   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.0854   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.2590    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424   -3.0499    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.6638    0.3689 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  8 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      29.992 -18.549   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      28.658 -20.859   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      27.325 -23.169   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      29.992 -17.009   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.992 -13.929   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.993 -14.699   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.326 -11.619   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.992 -20.089   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.452 -18.549   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      31.532 -18.549   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.325 -21.629   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.428 -22.193   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.661  -5.459   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      27.888 -19.526   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.325 -24.709   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.785 -23.169   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.865 -23.169   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      33.993 -10.079   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      36.661 -10.079   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      37.994  -7.769   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      33.993  -6.999   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      39.328 -10.079   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      31.326 -14.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.659 -13.929   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.326 -16.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.659 -12.389   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.993 -11.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.327  -9.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.327  -7.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.994  -9.309   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.661  -6.999   0.000  0.00  0.00           C+0
CONECT    1    4    8    9   10                                             
CONECT    2    8   11   12   14                                             
CONECT    3   11   15   16   17                                             
CONECT    4    1   25                                                       
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   26                                                            
CONECT    8    1    2                                                       
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    2    3                                                       
CONECT   12    2                                                            
CONECT   13   31                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18   27   28                                                       
CONECT   19   28   30                                                       
CONECT   20   30   31                                                       
CONECT   21   29                                                            
CONECT   22   30                                                            
CONECT   23    5   24   25                                                  
CONECT   24    6   23   26                                                  
CONECT   25    4   23                                                       
CONECT   26    7   24   27                                                  
CONECT   27   18   26                                                       
CONECT   28   18   19   29                                                  
CONECT   29   21   28   31                                                  
CONECT   30   19   20   22                                                  
CONECT   31   13   20   29                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0006823
HETATM    1  N1  UNL     1      -6.163  -3.094   1.452  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.284  -1.840   0.773  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.477  -1.235   0.617  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.620  -0.058  -0.015  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.753   0.497  -0.151  1.00  0.00           O  
HETATM    6  C3  UNL     1      -6.521   0.587  -0.540  1.00  0.00           C  
HETATM    7  N3  UNL     1      -6.648   1.844  -1.220  1.00  0.00           N  
HETATM    8  C4  UNL     1      -5.295  -0.028  -0.385  1.00  0.00           C  
HETATM    9  N4  UNL     1      -4.130   0.596  -0.908  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.815  -0.000  -0.776  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.768   0.829  -1.397  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.057   1.877  -1.936  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.343   0.418  -1.385  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.143  -0.790  -0.743  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.425   1.475  -0.613  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.101   1.484   0.695  1.00  0.00           O  
HETATM   17  C9  UNL     1       1.884   1.091  -0.485  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.488   2.058   0.318  1.00  0.00           O  
HETATM   19  P1  UNL     1       4.148   1.707   0.520  1.00  0.00           P  
HETATM   20  O6  UNL     1       4.893   2.930   0.962  1.00  0.00           O  
HETATM   21  O7  UNL     1       4.776   1.091  -0.926  1.00  0.00           O  
HETATM   22  O8  UNL     1       4.236   0.474   1.676  1.00  0.00           O  
HETATM   23  P2  UNL     1       5.550  -0.511   1.273  1.00  0.00           P  
HETATM   24  O9  UNL     1       5.030  -1.672   0.432  1.00  0.00           O  
HETATM   25  O10 UNL     1       6.644   0.400   0.384  1.00  0.00           O  
HETATM   26  O11 UNL     1       6.248  -1.183   2.659  1.00  0.00           O  
HETATM   27  P3  UNL     1       7.779  -1.788   2.259  1.00  0.00           P  
HETATM   28  O12 UNL     1       8.135  -3.011   3.051  1.00  0.00           O  
HETATM   29  O13 UNL     1       8.892  -0.536   2.487  1.00  0.00           O  
HETATM   30  O14 UNL     1       7.794  -2.244   0.612  1.00  0.00           O  
HETATM   31  N5  UNL     1      -5.215  -1.206   0.258  1.00  0.00           N  
HETATM   32  H1  UNL     1      -6.836  -3.301   2.221  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.449  -3.811   1.228  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.168   2.643  -0.771  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.203   1.912  -2.164  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.201   1.507  -1.404  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.644  -0.141   0.329  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.775  -1.023  -1.209  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.081   0.417  -2.423  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.564  -1.508  -1.255  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.365   2.469  -1.065  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.208   2.299   1.163  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.945   0.121   0.075  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.390   1.018  -1.454  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.797   1.779  -1.614  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.946  -0.085  -0.442  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.541   0.259   2.011  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.242  -3.050   0.481  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.267  -1.664   0.369  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8    8
CONECT    7   34   35
CONECT    8    9   31
CONECT    9   10   36
CONECT   10   11   37   38
CONECT   11   12   12   13
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   43   44
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   45
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   46
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   47
CONECT   30   48
CONECT   31   49
END

HMDB0006823
     RDKit          3D
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyr...
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.1627   -3.0943    1.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -1.8404    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -1.2345    0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.0581   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.4966   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.5873   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482    1.8443   -1.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.0277   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.5955   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.0004   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.8289   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.8769   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.4177   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.7898   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.4749   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.4837    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.0906   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.0578    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.7069    0.5204 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8933    2.9299    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.0914   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4742    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.5108    1.2731 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0299   -1.6725    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.4003    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -1.1825    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -1.7878    2.2586 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1354   -3.0112    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -0.5363    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -2.2444    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.2062    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -3.3010    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -3.8110    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    2.6429   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.9116   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5066   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1408    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -1.0225   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.4166   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -1.5082   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.4689   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.2992    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.1213    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.0176   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.7786   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.0854   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.2590    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424   -3.0499    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.6638    0.3689 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  8 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₉H₁₈N₅O₁₄P₃

Average Mass

513.1856

Monoisotopic Mass

513.006309845

IUPAC Name

[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

[({5-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1

InChI Identifier

InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)

InChI Key

ZJYBJXKSWQPKFW-UHFFFAOYSA-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-5-phosphate
Monosaccharide phosphate
Pyrimidone
Secondary aliphatic/aromatic amine
Aminopyrimidine
Monoalkyl phosphate
Hydropyrimidine
Phosphoric acid ester
Beta-hydroxy ketone
Pyrimidine
Acyloin
Organic phosphoric acid derivative
Alkyl phosphate
Alpha-hydroxy ketone
Heteroaromatic compound
Vinylogous amide
1,2-diol
Secondary alcohol
Ketone
Secondary amine
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Alcohol
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.42 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-6.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	322.88 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	105.24 m³·mol⁻¹	ChemAxon
Polarizability	38.94 Å³	ChemAxon
Number of Rings	1	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	splash10-0kaj-3695200000-3a55935f0cd1e0f2f9ef	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-004i-2194102000-c52d41bf51dcab1f48f4	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-1442920000-fe5a369793012336651c	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2c-1941200000-110e7623a57abfccc156	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-5910000000-57cceddb7b071bdbb766	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0492220000-7b3e1f682e2fbbb3c9a5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057l-9560000000-056e90117fa787c6136e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9620000000-81675245a86543331ea4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-0e4a8635d042911dfe6b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-2510910000-88994d38e4fc655e8499	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-15a166740d6f7d46bd0f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000190000-3bbaea893a6dbc5b8ef5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0r0a-1148930000-ef0df46fe1647dbbfe7c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-1943000000-1ee8cf91c2cd1830fc9b	2021-09-24	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
MMDBr0002669	Dihydroneopterin triphosphate	2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine	Not Available	VMH	10727395
MMDBr0002670	Dihydroneopterin triphosphate	2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine	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	173	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	278	Pig ; Human feces; Human ; Human stool; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	107	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	116	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	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

HMDB0006823

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024103

KNApSAcK ID

Not Available

Chemspider ID

389753

KEGG Compound ID

C06148

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440923

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Thony B, Auerbach G, Blau N: Tetrahydrobiopterin biosynthesis, regeneration and functions. Biochem J. 2000 Apr 1;347 Pt 1:1-16. [PubMed:10727395 ]

Showing metabocard for 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine (MMDBc0029841)

MOL for #<Metabolite:0x00005634c2820f80>

3D MOL for #<Metabolite:0x00005634c2820f80>

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3D-SDF for #<Metabolite:0x00005634c2820f80>

PDB for #<Metabolite:0x00005634c2820f80>

3D PDB for #<Metabolite:0x00005634c2820f80>

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INCHI for #<Metabolite:0x00005634c2820f80>

Structure for #<Metabolite:0x00005634c2820f80>

3D Structure for #<Metabolite:0x00005634c2820f80>