Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:47:13 UTC

Update Date

2021-09-26 22:52:31 UTC

HMDB ID

HMDB0244640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI)

Description

1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review very few articles have been published on 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dioxolane-2-methanol,4-(2-amino-6-chloro-9h-purin-9-yl)-, (2r-trans)-(9ci) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) 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

HMDB0247966
     RDKit          3D
4-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-dioxolane-2-methanol
 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.7677   -1.7486    1.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -0.8768    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -0.2056   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.6198   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.4828   -2.3471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    0.8224   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.5413   -2.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.3165   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.4503   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    0.0139   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.7738    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.7375    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.4688    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    0.3157    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.4652   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.0680    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.1412   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.6845    0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.5225    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -2.6682    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.7796   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.6411   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.7915    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.2056    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    1.0884    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    1.3039   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883   -0.0836    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.0081   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
M  END

  Mrv1652309102123472D          

 18 20  0  0  0  0            999 V2000
    0.0865    1.4216    0.0000 C   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
   -1.1831    1.0091    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 O   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 Cl  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
  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244640

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2C2COC(CO)O2)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H2,11,13,14)

> <INCHI_KEY>
AHZYYPABMTXZCC-UHFFFAOYSA-N

> <FORMULA>
C9H10ClN5O3

> <MOLECULAR_WEIGHT>
271.66

> <EXACT_MASS>
271.0472169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.034676618107515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2-amino-6-chloro-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.29739184966666676

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.279514525410555

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85106406423752

> <JCHEM_PKA_STRONGEST_BASIC>
1.3355160401439437

> <JCHEM_POLAR_SURFACE_AREA>
108.31

> <JCHEM_REFRACTIVITY>
62.88009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247966
     RDKit          3D
4-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-dioxolane-2-methanol
 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.7677   -1.7486    1.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -0.8768    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -0.2056   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.6198   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.4828   -2.3471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    0.8224   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.5413   -2.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.3165   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.4503   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    0.0139   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.7738    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.7375    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.4688    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    0.3157    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.4652   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.0680    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.1412   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.6845    0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.5225    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -2.6682    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.7796   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.6411   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.7915    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.2056    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    1.0884    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    1.3039   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883   -0.0836    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.0081   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.744   3.899   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.293   5.860   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       2.530  -4.383   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0244640
HETATM    1  N1  UNL     1      -3.956   2.225   1.609  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.446   1.063   0.926  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.274   0.057   0.590  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.853  -1.052  -0.049  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -4.917  -2.364  -0.491  1.00  0.00          CL  
HETATM    6  C3  UNL     1      -2.519  -1.174  -0.379  1.00  0.00           C  
HETATM    7  N3  UNL     1      -1.761  -2.097  -0.992  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.480  -1.688  -1.045  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.428  -0.487  -0.456  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.717   0.370  -0.258  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.653   0.350  -1.450  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.820   0.869  -0.840  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.807   0.426   0.457  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.797  -0.743   0.531  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.070  -0.370   0.187  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.549  -0.054   0.754  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.665  -0.148  -0.037  1.00  0.00           C  
HETATM   18  N5  UNL     1      -2.146   0.954   0.610  1.00  0.00           N  
HETATM   19  H1  UNL     1      -4.805   2.724   1.249  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.501   2.600   2.471  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.384  -2.203  -1.477  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.418   1.425  -0.110  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.318   0.995  -2.272  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.855  -0.684  -1.737  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.122   1.190   1.201  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.718  -1.144   1.557  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.413  -1.506  -0.182  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.111   0.468  -0.366  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    6    6
CONECT    6    7   17
CONECT    7    8    8
CONECT    8    9   21
CONECT    9   10   17
CONECT   10   11   16   22
CONECT   11   12   23   24
CONECT   12   13
CONECT   13   14   16   25
CONECT   14   15   26   27
CONECT   15   28
CONECT   17   18   18
END

HMDB0247966
     RDKit          3D
4-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-dioxolane-2-methanol
 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.7677   -1.7486    1.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -0.8768    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -0.2056   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.6198   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.4828   -2.3471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    0.8224   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.5413   -2.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.3165   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.4503   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    0.0139   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.7738    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.7375    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.4688    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    0.3157    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.4652   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.0680    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.1412   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.6845    0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -1.5225    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -2.6682    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.7796   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.6411   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.7915    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.2056    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    1.0884    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    1.3039   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883   -0.0836    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.0081   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₀ClN₅O₃

Average Molecular Weight

271.66

Monoisotopic Molecular Weight

271.0472169

IUPAC Name

[4-(2-amino-6-chloro-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol

Traditional Name

[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2C2COC(CO)O2)C(Cl)=N1

InChI Identifier

InChI=1S/C9H10ClN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H2,11,13,14)

InChI Key

AHZYYPABMTXZCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purines and purine derivatives

Alternative Parents

Substituents

Purine
Halopyrimidine
Aminopyrimidine
Pyrimidine
N-substituted imidazole
Aryl halide
Aryl chloride
Heteroaromatic compound
Imidazole
Azole
Meta-dioxolane
Oxacycle
Azacycle
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Alcohol
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	-0.22	ALOGPS
logP	0.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	1.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.88 m³·mol⁻¹	ChemAxon
Polarizability	25.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	164.636	30932474
DeepCCS	[M-H]-	162.278	30932474
DeepCCS	[M-2H]-	195.165	30932474
DeepCCS	[M+Na]+	170.729	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N)N=C32)O1	2491.7	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N)N=C32)O1	2447.5	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N)N=C32)O1	4145.6	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1	2536.0	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1	2469.9	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1	4226.5	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TMS,isomer #1	C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2515.3	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TMS,isomer #1	C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2538.8	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TMS,isomer #1	C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	3750.9	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TMS,isomer #2	C[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	2534.8	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TMS,isomer #2	C[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	2651.8	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TMS,isomer #2	C[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	3792.3	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2550.5	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2713.5	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	3372.1	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N)N=C32)O1	2723.5	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N)N=C32)O1	2691.5	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N)N=C32)O1	4140.9	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1	2709.5	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1	2731.3	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1	4113.7	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	2891.0	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3038.0	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3706.0	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	2909.8	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3100.4	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3659.3	Standard polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3115.7	Semi standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3365.3	Standard non polar	33892256
1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3465.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-7690000000-502776c6fda8daa488ee	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) 10V, Positive-QTOF	splash10-00di-0900000000-fa3ec9f7b8f59958cd43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) 20V, Positive-QTOF	splash10-00di-0900000000-fa3ec9f7b8f59958cd43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) 40V, Positive-QTOF	splash10-00ai-0900000000-73fd71d7d39e040833d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) 10V, Negative-QTOF	splash10-00ec-0960000000-d71aa448b4799ad298d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) 20V, Negative-QTOF	splash10-001i-0900000000-d66bc20f8db6f6293486	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) 40V, Negative-QTOF	splash10-001i-1900000000-ee40a15a95e50c80bea2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

8054273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9878596

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 1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI) (HMDB0244640)

MOL for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

3D MOL for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

3D SDF for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

3D-SDF for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

PDB for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

3D PDB for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

SMILES for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

INCHI for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

Structure for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

3D Structure for HMDB0244640 (1,3-Dioxolane-2-methanol,4-(2-amino-6-chloro-9H-purin-9-yl)-, (2R-trans)-(9CI))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra