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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:08:27 UTC

Update Date

2021-09-26 23:14:37 UTC

HMDB ID

HMDB0257980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one

Description

2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-9-[(2r,4s,5r)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1h-purin-6-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0257980
     RDKit          3D
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.3150    2.9432   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    1.5473   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.9114   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -0.4006   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -1.1132    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -2.3882    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -2.4873    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -1.2583   -0.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.9394   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.0274   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -1.3137   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.7009   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    0.1267   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.9911    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.2911    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.1424    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.1639    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.4659    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.1188    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.8487    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    3.5748    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    3.3578   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.4284    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.8165   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.1868    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -2.9371   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.5216    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.0706   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.5658   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6291    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    1.0024    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    3.7240    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    1.3549    0.3389 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
  8  4  1  0
 17  9  1  0
  1 21  1  0
  1 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 16 32  1  0
 20 33  1  0
M  END

  Mrv1652309112121082D          

 20 22  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    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
   -0.6284   -0.6979    0.0000 C   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
    0.6411   -1.1104    0.0000 C   0  0  0  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
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257980

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O5/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(20-6)2-19-18/h3-6,16,18H,1-2H2,(H3,11,13,14,17)

> <INCHI_KEY>
IPLSMNNFJNIGJX-UHFFFAOYSA-N

> <FORMULA>
C10H13N5O5

> <MOLECULAR_WEIGHT>
283.244

> <EXACT_MASS>
283.091668539

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.486216291165825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.3562447556666668

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.742724650308345

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.147144870584517

> <JCHEM_PKA_STRONGEST_BASIC>
0.464159135099968

> <JCHEM_POLAR_SURFACE_AREA>
144.22

> <JCHEM_REFRACTIVITY>
64.4606

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257980
     RDKit          3D
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.3150    2.9432   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    1.5473   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.9114   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -0.4006   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -1.1132    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -2.3882    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -2.4873    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -1.2583   -0.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.9394   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.0274   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -1.3137   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.7009   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    0.1267   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.9911    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.2911    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.1424    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.1639    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.4659    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.1188    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.8487    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    3.5748    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    3.3578   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.4284    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.8165   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.1868    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -2.9371   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.5216    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.0706   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.5658   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6291    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    1.0024    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    3.7240    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    1.3549    0.3389 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
  8  4  1  0
 17  9  1  0
  1 21  1  0
  1 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 16 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.238   5.684   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.714   7.149   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17    3   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0257980
HETATM    1  N1  UNL     1      -3.315   2.943  -0.384  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.230   1.547  -0.146  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.046   0.911  -0.293  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.868  -0.401  -0.090  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.011  -1.113   0.296  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.590  -2.388   0.438  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.270  -2.487   0.161  1.00  0.00           C  
HETATM    8  N4  UNL     1      -0.837  -1.258  -0.163  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.502  -0.939  -0.521  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.455  -2.027  -0.023  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.785  -1.314  -0.177  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.329  -1.701  -1.382  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.369   0.127  -0.202  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.199   0.991   0.724  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.709   2.291   0.610  1.00  0.00           O  
HETATM   16  O3  UNL     1       3.354   3.142   1.375  1.00  0.00           O  
HETATM   17  O4  UNL     1       1.015   0.164   0.156  1.00  0.00           O  
HETATM   18  C10 UNL     1      -4.212  -0.466   0.446  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.217  -1.119   0.791  1.00  0.00           O  
HETATM   20  N5  UNL     1      -4.334   0.849   0.230  1.00  0.00           N  
HETATM   21  H1  UNL     1      -4.005   3.575   0.063  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.637   3.358  -1.054  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.732  -3.428   0.215  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.658  -0.816  -1.612  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.305  -2.187   1.059  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.382  -2.937  -0.627  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.447  -1.522   0.695  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.175  -1.071  -2.121  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.470   0.566  -1.217  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.202   0.629   1.756  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.224   1.002   0.314  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.964   3.724   0.863  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.239   1.355   0.339  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   20
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   18
CONECT    6    7    7
CONECT    7    8   23
CONECT    8    9
CONECT    9   10   17   24
CONECT   10   11   25   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   17   29
CONECT   14   15   30   31
CONECT   15   16
CONECT   16   32
CONECT   18   19   19   20
CONECT   20   33
END

HMDB0257980
     RDKit          3D
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.3150    2.9432   -0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    1.5473   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.9114   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -0.4006   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -1.1132    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -2.3882    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -2.4873    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -1.2583   -0.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.9394   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.0274   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -1.3137   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.7009   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    0.1267   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.9911    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.2911    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.1424    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.1639    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.4659    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.1188    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.8487    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    3.5748    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    3.3578   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.4284    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.8165   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.1868    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -2.9371   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.5216    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.0706   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.5658   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6291    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    1.0024    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    3.7240    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    1.3549    0.3389 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
  8  4  1  0
 17  9  1  0
  1 21  1  0
  1 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 16 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃N₅O₅

Average Molecular Weight

283.244

Monoisotopic Molecular Weight

283.091668539

IUPAC Name

2-amino-9-[5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-6,9-dihydro-1H-purin-6-one

Traditional Name

2-amino-9-[5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1

InChI Identifier

InChI=1S/C10H13N5O5/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(20-6)2-19-18/h3-6,16,18H,1-2H2,(H3,11,13,14,17)

InChI Key

IPLSMNNFJNIGJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2'-deoxyribonucleosides

Direct Parent

Purine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside
Imidazopyrimidine
Purine
Hydroxypyrimidine
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Oxolane
Heteroaromatic compound
Hydroperoxide
Secondary alcohol
Alkyl hydroperoxide
Peroxol
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.15	ChemAxon
pKa (Strongest Basic)	0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.46 m³·mol⁻¹	ChemAxon
Polarizability	26.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.702	30932474
DeepCCS	[M-H]-	155.345	30932474
DeepCCS	[M-2H]-	188.23	30932474
DeepCCS	[M+Na]+	163.796	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one	NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1	3677.3	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one	NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1	2294.9	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one	NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1	3081.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COO)O2)C(=O)[NH]1	2730.7	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COO)O2)C(=O)[NH]1	2878.9	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COO)O2)C(=O)[NH]1	4480.6	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COO	2754.9	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COO	2785.3	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C)C3=O)OC1COO	4496.2	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)[NH]1)[Si](C)(C)C	2705.9	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)[NH]1)[Si](C)(C)C	3052.9	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)[NH]1)[Si](C)(C)C	4586.9	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C	2777.6	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C	2965.1	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C	4591.4	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COO	2679.4	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COO	3020.5	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C3=O)OC1COO	3958.4	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COO)O2)C(=O)N1[Si](C)(C)C	2751.3	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COO)O2)C(=O)N1[Si](C)(C)C	2924.1	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C)C(COO)O2)C(=O)N1[Si](C)(C)C	4012.3	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2806.9	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3114.6	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	4119.4	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)OC1COO	2802.2	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)OC1COO	3079.1	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3=O)OC1COO	3602.5	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COO)O2)C(=O)[NH]1	3151.1	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COO)O2)C(=O)[NH]1	3354.5	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COO)O2)C(=O)[NH]1	4347.6	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)OC1COO	3190.7	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)OC1COO	3274.1	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N)N([Si](C)(C)C(C)(C)C)C3=O)OC1COO	4344.4	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3145.1	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3497.3	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	4356.7	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3221.0	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3435.0	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	4337.9	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)OC1COO	3267.3	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)OC1COO	3681.5	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C3=O)OC1COO	3938.9	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3350.5	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3615.4	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2C2CC(O[Si](C)(C)C(C)(C)C)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C	3965.0	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3408.7	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3767.2	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2C2CC(O)C(COO)O2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3997.9	Standard polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)OC1COO	3542.9	Semi standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)OC1COO	3877.0	Standard non polar	33892256
2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3=O)OC1COO	3740.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-9230000000-67c14f1c063161f5466a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11677191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18772388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one (HMDB0257980)

MOL for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

3D MOL for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

3D SDF for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

3D-SDF for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

PDB for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

3D PDB for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

SMILES for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

INCHI for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

Structure for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

3D Structure for HMDB0257980 (2-Amino-9-[(2R,4S,5R)-5-(hydroperoxymethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra