MiMeDB: Showing metabocard for N(2)-(1-hydroxy-2-oxopropyl)-dGTP (MMDBc0056172)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:18:42 UTC

Update Date

2022-08-12 20:09:36 UTC

Metabolite ID

MMDBc0056172

Metabolite Identification

Common Name

N(2)-(1-hydroxy-2-oxopropyl)-dGTP

Description

2-[(1-hydroxy-2-oxopropyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-9H-purin-6-olate belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-oxopropyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-9H-purin-6-olate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222182D          

 40 42  0  0  1  0            999 V2000
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7798   -9.2473    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8194   -8.7176    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2502   -8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -5.9222    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3440   -5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -6.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -7.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -7.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -8.4627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -5.6672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -7.0649    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
  8 18  1  6  0  0  0
 18 10  1  0  0  0  0
 19  5  2  0  0  0  0
  6 20  1  1  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 30  3  1  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
  6 37  1  6  0  0  0
  7 38  1  1  0  0  0
  8 39  1  1  0  0  0
 40 11  1  0  0  0  0
M  CHG  4  22  -1  23  -1  24  -1  26  -1
M  END


  Mrv1652306172222182D          

 40 42  0  0  1  0            999 V2000
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7798   -9.2473    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8194   -8.7176    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2502   -8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -5.9222    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3440   -5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -6.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -7.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -7.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -8.4627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -5.6672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -7.0649    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
  8 18  1  6  0  0  0
 18 10  1  0  0  0  0
 19  5  2  0  0  0  0
  6 20  1  1  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 30  3  1  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 33  1  0  0  0  0
  6 37  1  6  0  0  0
  7 38  1  1  0  0  0
  8 39  1  1  0  0  0
 40 11  1  0  0  0  0
M  CHG  4  22  -1  23  -1  24  -1  26  -1
M  END
> <DATABASE_ID>
MMDBc0056172

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(NC1=NC2=C(N=CN2[C@@]2([H])C[C@]([H])(O)[C@@]([H])(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O2)C([O-])=N1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N5O15P3/c1-5(19)11(21)16-13-15-10-9(12(22)17-13)14-4-18(10)8-2-6(20)7(31-8)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4,6-8,11,20-21H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,15,16,17,22)/p-4/t6-,7+,8+,11?/m0/s1

> <INCHI_KEY>
FKQDKVFTNVVOIH-STAMCERTSA-J

> <FORMULA>
C13H16N5O15P3

> <MOLECULAR_WEIGHT>
575.214

> <EXACT_MASS>
574.987770149

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.368987863418454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxy-2-oxopropyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)oxolan-2-yl]-9H-purin-6-olate

> <JCHEM_LOGP>
-2.226169598201974

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.532301217698504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9351661366372666

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1513185096877162

> <JCHEM_POLAR_SURFACE_AREA>
313.76000000000005

> <JCHEM_REFRACTIVITY>
119.74319999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-2-oxopropyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)oxolan-2-yl]purin-6-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208  -4.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -7.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       7.865  -4.383   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.454  -6.934   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.531  -0.533   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -1.456 -17.262   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -3.396 -16.273   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -0.467 -15.321   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.287 -11.055   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0       0.642 -10.103   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.521 -12.157   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.233 -14.218   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.298  -9.114   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.161  -5.259   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.407 -14.332   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.347 -12.043   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      -1.932 -15.797   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0      -0.822 -10.579   0.000  0.00  0.00           P+0
HETATM   36  P   UNK     0      -1.377 -13.188   0.000  0.00  0.00           P+0
HETATM   37  H   UNK     0      -1.967  -7.550   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.777  -6.746   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.777  -3.772   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.531  -3.613   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    7   30                                                       
CONECT    4   14   18                                                       
CONECT    5    1   11   19                                                  
CONECT    6    2    7   20   37                                             
CONECT    7    3    6   31   38                                             
CONECT    8    2   18   31   39                                             
CONECT    9   10   12   14                                                  
CONECT   10    9   15   18                                                  
CONECT   11    5   16   21   40                                             
CONECT   12    9   17   22                                                  
CONECT   13   15   16   17                                                  
CONECT   14    4    9                                                       
CONECT   15   10   13                                                       
CONECT   16   11   13                                                       
CONECT   17   12   13                                                       
CONECT   18    4    8   10                                                  
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   34                                                            
CONECT   24   34                                                            
CONECT   25   34                                                            
CONECT   26   35                                                            
CONECT   27   35                                                            
CONECT   28   36                                                            
CONECT   29   36                                                            
CONECT   30    3   35                                                       
CONECT   31    7    8                                                       
CONECT   32   34   36                                                       
CONECT   33   35   36                                                       
CONECT   34   23   24   25   32                                             
CONECT   35   26   27   30   33                                             
CONECT   36   28   29   32   33                                             
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

Synonyms

Value	Source
2-[(1-Hydroxy-2-oxopropyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-9H-purin-6-olic acid	Generator

Molecular Formula

C₁₃H₁₆N₅O₁₅P₃

Average Mass

575.214

Monoisotopic Mass

574.987770149

IUPAC Name

2-[(1-hydroxy-2-oxopropyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)oxolan-2-yl]-9H-purin-6-olate

Traditional Name

2-[(1-hydroxy-2-oxopropyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl phosphono]oxy}methyl)oxolan-2-yl]purin-6-olate

CAS Registry Number

Not Available

SMILES

[H]C(O)(NC1=NC2=C(N=CN2[C@@]2([H])C[C@]([H])(O)[C@@]([H])(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O2)C([O-])=N1)C(C)=O

InChI Identifier

InChI=1S/C13H20N5O15P3/c1-5(19)11(21)16-13-15-10-9(12(22)17-13)14-4-18(10)8-2-6(20)7(31-8)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4,6-8,11,20-21H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,15,16,17,22)/p-4/t6-,7+,8+,11?/m0/s1

InChI Key

FKQDKVFTNVVOIH-STAMCERTSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside triphosphate
Hypoxanthine
6-oxopurine
Purine
Imidazopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidone
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Imidazole
Azole
Alpha-hydroxy ketone
Secondary alcohol
Lactam
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.2	ChemAxon
pKa (Strongest Acidic)	0.94	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	313.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	119.74 m³·mol⁻¹	ChemAxon
Polarizability	44.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	28	Human ; Human feces
Bacteria	Firmicutes	14	Human ; Cattle

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134716603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N(2)-(1-hydroxy-2-oxopropyl)-dGTP (MMDBc0056172)

MOL for #<Metabolite:0x00007fecb9968630>

3D MOL for #<Metabolite:0x00007fecb9968630>

3D SDF for #<Metabolite:0x00007fecb9968630>

3D-SDF for #<Metabolite:0x00007fecb9968630>

PDB for #<Metabolite:0x00007fecb9968630>

3D PDB for #<Metabolite:0x00007fecb9968630>

SMILES for #<Metabolite:0x00007fecb9968630>

INCHI for #<Metabolite:0x00007fecb9968630>

Structure for #<Metabolite:0x00007fecb9968630>

3D Structure for #<Metabolite:0x00007fecb9968630>