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

2021-09-11 03:42:27 UTC

Update Date

2021-09-26 22:59:55 UTC

HMDB ID

HMDB0249204

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine

Description

BIIB021, also known as 94M or biib 021, 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 a significant number of articles have been published on BIIB021. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9h-purin-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 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

HMDB0249204
     RDKit          3D
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.7197    1.7873    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    0.7809   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.1245   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -1.2865    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -1.5863    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -2.1770    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.9066   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.7658   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.4921   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.4159   -1.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    1.7453   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.1891   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    1.1459    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.0191    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    2.4609    1.5816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -0.1871    1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.2525    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -2.4085    1.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -1.1526    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.0422   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.1436   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    1.4161   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.3128    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    2.6695    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    2.0803    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.0761    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -2.6950    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.3926    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -3.0972    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.4727   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -0.1955   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    2.4386   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.3037    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -3.3056    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    1.4366   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    1.5724   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    2.2210   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  2  0
  8 21  2  0
 21 22  1  0
 21  3  1  0
 20 10  1  0
 20 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 16 33  1  0
 18 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
M  END


  Mrv0541 05031423172D          

 22 24  0  0  0  0            999 V2000
   -4.2674    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249204

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

> <INCHI_KEY>
QULDDKSCVCJTPV-UHFFFAOYSA-N

> <FORMULA>
C14H15ClN6O

> <MOLECULAR_WEIGHT>
318.762

> <EXACT_MASS>
318.099586839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.83732465719972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,9-dihydro-1H-purin-2-imine

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.3128608586666672

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.135788994516301

> <JCHEM_PKA_STRONGEST_BASIC>
10.718467992916871

> <JCHEM_POLAR_SURFACE_AREA>
85.96000000000001

> <JCHEM_REFRACTIVITY>
104.85770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-purin-2-imine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249204
     RDKit          3D
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.7197    1.7873    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    0.7809   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.1245   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -1.2865    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -1.5863    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -2.1770    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.9066   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.7658   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.4921   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.4159   -1.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    1.7453   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.1891   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    1.1459    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.0191    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    2.4609    1.5816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -0.1871    1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.2525    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -2.4085    1.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -1.1526    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.0422   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.1436   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    1.4161   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.3128    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    2.6695    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    2.0803    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.0761    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -2.6950    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.3926    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -3.0972    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.4727   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -0.1955   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    2.4386   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.3037    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -3.3056    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    1.4366   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    1.5724   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    2.2210   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  2  0
  8 21  2  0
 21 22  1  0
 21  3  1  0
 20 10  1  0
 20 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 16 33  1  0
 18 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   22                                                            
CONECT    4    7   17                                                       
CONECT    5    9   21                                                       
CONECT    6   18   21                                                       
CONECT    7    1    4   11                                                  
CONECT    8    2    9   11                                                  
CONECT    9    5    8   17                                                  
CONECT   10   12   13   18                                                  
CONECT   11    7    8   22                                                  
CONECT   12   10   15   19                                                  
CONECT   13   10   20   21                                                  
CONECT   14   16   19   20                                                  
CONECT   15   12                                                            
CONECT   16   14                                                            
CONECT   17    4    9                                                       
CONECT   18    6   10                                                       
CONECT   19   12   14                                                       
CONECT   20   13   14                                                       
CONECT   21    5    6   13                                                  
CONECT   22    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0249204
HETATM    1  C1  UNL     1      -3.720   1.787   0.741  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.677   0.781  -0.260  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.609  -0.125  -0.281  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.750  -1.286   0.440  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.989  -1.586   1.222  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.693  -2.177   0.416  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.576  -1.907  -0.287  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.423  -0.766  -1.002  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.801  -0.492  -1.743  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.724   0.416  -1.100  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.819   1.745  -1.218  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.846   2.189  -0.435  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.417   1.146   0.190  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.473   1.019   1.080  1.00  0.00           C  
HETATM   15 CL1  UNL     1       5.342   2.461   1.582  1.00  0.00          CL  
HETATM   16  N4  UNL     1       4.831  -0.187   1.552  1.00  0.00           N  
HETATM   17  C11 UNL     1       4.124  -1.252   1.127  1.00  0.00           C  
HETATM   18  N5  UNL     1       4.493  -2.408   1.602  1.00  0.00           N  
HETATM   19  N6  UNL     1       3.092  -1.153   0.261  1.00  0.00           N  
HETATM   20  C12 UNL     1       2.712   0.042  -0.229  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.452   0.144  -1.003  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.440   1.416  -1.737  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.334   1.313   1.671  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.101   2.670   0.442  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.778   2.080   0.887  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.988  -1.076   2.201  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.988  -2.695   1.432  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.891  -1.393   0.629  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.816  -3.097   0.992  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.357  -1.473  -1.854  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.627  -0.195  -2.804  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.245   2.439  -1.798  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.635  -0.304   2.233  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.035  -3.306   1.357  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.757   1.437  -2.600  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.463   1.572  -2.162  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.131   2.221  -1.042  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5    6
CONECT    5   26   27   28
CONECT    6    7    7   29
CONECT    7    8
CONECT    8    9   21   21
CONECT    9   10   30   31
CONECT   10   11   20
CONECT   11   12   12   32
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   16   17   33
CONECT   17   18   18   19
CONECT   18   34
CONECT   19   20   20
CONECT   21   22
CONECT   22   35   36   37
END

HMDB0249204
     RDKit          3D
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.7197    1.7873    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    0.7809   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.1245   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -1.2865    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -1.5863    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -2.1770    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.9066   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.7658   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.4921   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.4159   -1.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    1.7453   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.1891   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    1.1459    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.0191    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    2.4609    1.5816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -0.1871    1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.2525    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -2.4085    1.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -1.1526    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.0422   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.1436   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    1.4161   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.3128    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    2.6695    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    2.0803    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.0761    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -2.6950    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.3926    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -3.0972    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.4727   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -0.1955   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    2.4386   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.3037    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -3.3056    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    1.4366   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    1.5724   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    2.2210   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  2  0
  8 21  2  0
 21 22  1  0
 21  3  1  0
 20 10  1  0
 20 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 16 33  1  0
 18 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
94M	ChEBI
BIIB 021	ChEBI
BIIB-021	ChEBI
CNF2024	ChEBI
6-chloro-4MDMPA	MeSH
6-chloro-9-(4-Methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-ylamine	MeSH

Chemical Formula

C₁₄H₁₅ClN₆O

Average Molecular Weight

318.762

Monoisotopic Molecular Weight

318.099586839

IUPAC Name

6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,9-dihydro-1H-purin-2-imine

Traditional Name

6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-purin-2-imine

CAS Registry Number

Not Available

SMILES

COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C

InChI Identifier

InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

InChI Key

QULDDKSCVCJTPV-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
Alkyl aryl ether
Aminopyrimidine
Methylpyridine
Halopyrimidine
Aryl chloride
Aryl halide
Pyrimidine
Pyridine
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Azacycle
Ether
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
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	1.58	ALOGPS
logP	1.31	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	10.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.96 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.86 m³·mol⁻¹	ChemAxon
Polarizability	31.84 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-2H]-	208.595	30932474
DeepCCS	[M+Na]+	184.711	30932474
AllCCS	[M+H]+	170.5	32859911
AllCCS	[M+H-H2O]+	167.1	32859911
AllCCS	[M+NH4]+	173.6	32859911
AllCCS	[M+Na]+	174.5	32859911
AllCCS	[M-H]-	174.7	32859911
AllCCS	[M+Na-2H]-	174.4	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2017 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1177.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	343.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	384.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	735.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	324.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1128.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	272.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	139.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	99.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine	COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C	3764.2	Standard polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine	COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C	2918.9	Standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine	COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C	3086.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N)N=C32)=C1C	3022.1	Semi standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N)N=C32)=C1C	2823.5	Standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N)N=C32)=C1C	4321.8	Standard polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #2	COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C)N=C32)=C1C	2853.6	Semi standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #2	COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C)N=C32)=C1C	2927.3	Standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #2	COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C)N=C32)=C1C	4260.6	Standard polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C32)=C1C	2920.6	Semi standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C32)=C1C	2833.4	Standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C32)=C1C	3905.5	Standard polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N=C32)=C1C	3198.9	Semi standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N=C32)=C1C	3040.0	Standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N=C32)=C1C	4195.2	Standard polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #2	COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C	3078.5	Semi standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #2	COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C	3101.3	Standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #2	COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C	4199.8	Standard polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TBDMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C	3328.1	Semi standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TBDMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C	3222.3	Standard non polar	33892256
6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TBDMS,isomer #1	COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C	3870.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udv-1942000000-561ab1eaf63b5c57481e	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 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 - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Positive-QTOF	splash10-014i-0119000000-bd3582ca75de858fb631	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Positive-QTOF	splash10-0g4i-0924000000-eba4f8791b656a5bc925	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Positive-QTOF	splash10-00e9-1910000000-501656f356a1c65bbd69	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Negative-QTOF	splash10-0a4i-0091000000-66e5d12091428718f2cc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Negative-QTOF	splash10-014i-0922000000-e9a1e3a52be0b4991116	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Negative-QTOF	splash10-05o0-1910000000-79bd2914ec5197f4c4ef	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Positive-QTOF	splash10-014i-0109000000-f7cf5860f2ed2e49f4fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Positive-QTOF	splash10-0gb9-0918000000-b5f076797bcdcc4cec6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Positive-QTOF	splash10-00di-0910000000-9bf0b0eba1e47a730a86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Negative-QTOF	splash10-014i-0009000000-825d41f12b3142c58e5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Negative-QTOF	splash10-014i-0598000000-68b50d86544db59ccc4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Negative-QTOF	splash10-001i-0900000000-c1316f6de51e67739fec	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

DB12359

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10630347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90687

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 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine (HMDB0249204)

MOL for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

3D MOL for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

3D SDF for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

3D-SDF for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

PDB for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

3D PDB for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

SMILES for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

INCHI for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

Structure for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

3D Structure for HMDB0249204 (6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra