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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:41:34 UTC

Update Date

2021-09-26 22:54:13 UTC

HMDB ID

HMDB0245634

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol

Description

6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-amino-9-benzyl-2-(2-methoxyethoxy)-9h-purin-8-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 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

HMDB0245634
     RDKit          3D
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.3404   -0.8865    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.9326    1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -1.6223    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.6893    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -2.3959    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.2539   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.3501   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.7611   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    1.7024   -2.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    1.0053   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.9794   -2.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.6665   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.3502   -3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.5142   -1.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -0.1881   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.2321   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    1.2713   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.6133    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    0.9247    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.1166    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.4511    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.0902   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.0307   -0.8359 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -1.0838    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -0.8812    3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    0.0920    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.6451    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.5422    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -3.6807    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -2.6850   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.7029   -3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.4711   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.8114   -3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -1.2801   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.0167   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    1.8094   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    2.4335    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    1.2237    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -0.6500    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.2727    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23  6  1  0
 22 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END


  Mrv1652309112100412D          

 23 25  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -3.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -2.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9097   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -2.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999   -2.2895    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245634

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC1=NC2=C(NC(=O)N2CC2=CC=CC=C2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)

> <INCHI_KEY>
YYCDGEZXHXHLGW-UHFFFAOYSA-N

> <FORMULA>
C15H17N5O3

> <MOLECULAR_WEIGHT>
315.333

> <EXACT_MASS>
315.133139427

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32925365941736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-9-benzyl-2-(2-methoxyethoxy)-8,9-dihydro-7H-purin-8-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.8254998583333337

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.134064069692787

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.822997128249177

> <JCHEM_PKA_STRONGEST_BASIC>
1.7933579479803687

> <JCHEM_POLAR_SURFACE_AREA>
102.60000000000001

> <JCHEM_REFRACTIVITY>
87.16770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245634
     RDKit          3D
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.3404   -0.8865    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.9326    1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -1.6223    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.6893    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -2.3959    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.2539   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.3501   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.7611   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    1.7024   -2.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    1.0053   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.9794   -2.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.6665   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.3502   -3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.5142   -1.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -0.1881   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.2321   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    1.2713   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.6133    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    0.9247    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.1166    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.4511    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.0902   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.0307   -0.8359 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -1.0838    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -0.8812    3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    0.0920    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.6451    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.5422    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -3.6807    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -2.6850   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.7029   -3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.4711   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.8114   -3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -1.2801   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.0167   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    1.8094   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    2.4335    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    1.2237    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -0.6500    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.2727    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23  6  1  0
 22 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      10.800  -7.406   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.706  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.246  -6.160   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.800  -4.914   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.276  -3.449   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.783  -3.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.259  -1.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.765  -1.344   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.795  -2.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.319  -3.954   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.813  -4.274   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0245634
HETATM    1  C1  UNL     1       5.340  -0.887   2.378  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.855  -1.933   1.587  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.510  -1.622   1.286  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.899  -2.689   0.438  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.556  -2.396   0.129  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.181  -1.254  -0.573  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.061  -0.350  -1.009  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.761   0.761  -1.686  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.704   1.702  -2.137  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.411   1.005  -1.966  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.244   1.979  -2.599  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.544   1.666  -2.550  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.483   2.350  -3.044  1.00  0.00           O  
HETATM   14  N4  UNL     1      -1.722   0.514  -1.898  1.00  0.00           N  
HETATM   15  C8  UNL     1      -2.968  -0.188  -1.618  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.561   0.232  -0.331  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.453   1.271  -0.194  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.971   1.613   1.042  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.613   0.925   2.191  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.719  -0.117   2.054  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.205  -0.451   0.807  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.503   0.090  -1.527  1.00  0.00           C  
HETATM   23  N5  UNL     1      -0.117  -1.031  -0.836  1.00  0.00           N  
HETATM   24  H1  UNL     1       6.408  -1.084   2.645  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.747  -0.881   3.319  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.229   0.092   1.863  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.544  -0.645   0.798  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.913  -1.542   2.216  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.020  -3.681   0.903  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.439  -2.685  -0.552  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.147   1.703  -3.086  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.990   2.471  -1.463  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.226   2.811  -3.035  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.758  -1.280  -1.624  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.677  -0.017  -2.462  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.734   1.809  -1.086  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.676   2.434   1.149  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.042   1.224   3.144  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.444  -0.650   2.958  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.507  -1.273   0.739  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6
CONECT    6    7    7   23
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   31   32
CONECT   10   11   22
CONECT   11   12   33
CONECT   12   13   13   14
CONECT   14   15   22
CONECT   15   16   34   35
CONECT   16   17   17   21
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   40
CONECT   22   23   23
END

HMDB0245634
     RDKit          3D
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.3404   -0.8865    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.9326    1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -1.6223    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.6893    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -2.3959    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.2539   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.3501   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.7611   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    1.7024   -2.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    1.0053   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.9794   -2.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.6665   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.3502   -3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.5142   -1.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -0.1881   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.2321   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    1.2713   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.6133    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    0.9247    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.1166    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.4511    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.0902   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.0307   -0.8359 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -1.0838    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -0.8812    3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    0.0920    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.6451    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.5422    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -3.6807    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -2.6850   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.7029   -3.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.4711   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.8114   -3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -1.2801   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.0167   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    1.8094   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    2.4335    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    1.2237    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -0.6500    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.2727    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23  6  1  0
 22 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇N₅O₃

Average Molecular Weight

315.333

Monoisotopic Molecular Weight

315.133139427

IUPAC Name

6-amino-9-benzyl-2-(2-methoxyethoxy)-8,9-dihydro-7H-purin-8-one

Traditional Name

6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8-one

CAS Registry Number

Not Available

SMILES

COCCOC1=NC2=C(NC(=O)N2CC2=CC=CC=C2)C(N)=N1

InChI Identifier

InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)

InChI Key

YYCDGEZXHXHLGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purinones

Alternative Parents

Substituents

6-aminopurine
Purinone
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
N-substituted imidazole
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Azole
Heteroaromatic compound
Urea
Ether
Dialkyl ether
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
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)

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	1.12	ALOGPS
logP	1.83	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.17 m³·mol⁻¹	ChemAxon
Polarizability	32.33 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.5	30932474
DeepCCS	[M-H]-	174.142	30932474
DeepCCS	[M-2H]-	207.028	30932474
DeepCCS	[M+Na]+	182.594	30932474
AllCCS	[M+H]+	172.8	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.8	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	175.2	32859911
AllCCS	[M+HCOO]-	175.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol	COCCOC1=NC2=C(NC(=O)N2CC2=CC=CC=C2)C(N)=N1	3849.5	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol	COCCOC1=NC2=C(NC(=O)N2CC2=CC=CC=C2)C(N)=N1	2724.3	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol	COCCOC1=NC2=C(NC(=O)N2CC2=CC=CC=C2)C(N)=N1	2946.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TMS,isomer #1	COCCOC1=NC(N[Si](C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	2834.8	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TMS,isomer #1	COCCOC1=NC(N[Si](C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	2839.8	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TMS,isomer #1	COCCOC1=NC(N[Si](C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	4012.1	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TMS,isomer #2	COCCOC1=NC(N)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	2768.6	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TMS,isomer #2	COCCOC1=NC(N)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	2729.3	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TMS,isomer #2	COCCOC1=NC(N)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	4012.3	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	2754.9	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	2892.6	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	3669.6	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TMS,isomer #2	COCCOC1=NC(N[Si](C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	2809.0	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TMS,isomer #2	COCCOC1=NC(N[Si](C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	2760.6	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TMS,isomer #2	COCCOC1=NC(N[Si](C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	3642.8	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,3TMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	2828.6	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,3TMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	2834.5	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,3TMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C	3406.1	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TBDMS,isomer #1	COCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	2981.1	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TBDMS,isomer #1	COCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	3011.6	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TBDMS,isomer #1	COCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	4066.1	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TBDMS,isomer #2	COCCOC1=NC(N)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	2947.3	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TBDMS,isomer #2	COCCOC1=NC(N)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	2903.0	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,1TBDMS,isomer #2	COCCOC1=NC(N)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	4031.2	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TBDMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	3087.4	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TBDMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	3238.6	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TBDMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CC3=CC=CC=C3)C2=N1	3776.7	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TBDMS,isomer #2	COCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	3167.4	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TBDMS,isomer #2	COCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	3119.8	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,2TBDMS,isomer #2	COCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	3778.5	Standard polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,3TBDMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	3336.6	Semi standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,3TBDMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	3392.0	Standard non polar	33892256
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol,3TBDMS,isomer #1	COCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CC1=CC=CC=C1)C(=O)N2[Si](C)(C)C(C)(C)C	3643.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9140000000-e63fd3cb5e899656ba66	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 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-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 10V, Positive-QTOF	splash10-014i-0009000000-2de556e4e309053fe03a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 20V, Positive-QTOF	splash10-066r-1069000000-52cfbf5ee5eaf0066b59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 40V, Positive-QTOF	splash10-0006-5290000000-8b0027a2df3a3e84efaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 10V, Negative-QTOF	splash10-0bt9-0095000000-532a1239a89dad0915dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 20V, Negative-QTOF	splash10-0a4i-0190000000-c437e2dc24948f336042	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 40V, Negative-QTOF	splash10-03fr-1890000000-a9f1e2b981885e4aa29d	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

8194149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10018576

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 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol (HMDB0245634)

MOL for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

3D MOL for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

3D SDF for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

3D-SDF for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

PDB for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

3D PDB for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

SMILES for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

INCHI for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

Structure for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

3D Structure for HMDB0245634 (6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra