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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:55:25 UTC

Update Date

2021-09-26 23:02:29 UTC

HMDB ID

HMDB0250815

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Description

3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,7-dihydro-8-methyl-3-(2-methylpropyl)-1h-purine-2,6-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 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

HMDB0250815
     RDKit          3D
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.4781   -2.3832    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -1.1753    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.9921    0.8115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.2172    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.7823   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -0.0877   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    2.0214   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.5550   -1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.6488   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    2.0821   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    2.6958   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.8784    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.2755    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.5847    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -1.1239    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1457   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.1835    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -2.1097    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -2.7883    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.0428   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    3.5881   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.0759    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -0.3606    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.4466   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.3423    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.3211    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -2.0121    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    0.9800   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.5816   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.5038   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  6  2  1  0
 12  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  9 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END


  Mrv1652309112109552D          

 16 17  0  0  0  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250815

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O2/c1-5(2)4-14-8-7(11-6(3)12-8)9(15)13-10(14)16/h5H,4H2,1-3H3,(H,11,12)(H,13,15,16)

> <INCHI_KEY>
YKIMQEIBFMDNPV-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O2

> <MOLECULAR_WEIGHT>
222.248

> <EXACT_MASS>
222.111675707

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.773768784679397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.3743701836666668

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.994778146120057

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.353353322411822

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2316093684959154

> <JCHEM_POLAR_SURFACE_AREA>
78.08999999999999

> <JCHEM_REFRACTIVITY>
58.2227

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-3-(2-methylpropyl)-1,7-dihydropurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250815
     RDKit          3D
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.4781   -2.3832    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -1.1753    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.9921    0.8115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.2172    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.7823   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -0.0877   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    2.0214   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.5550   -1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.6488   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    2.0821   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    2.6958   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.8784    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.2755    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.5847    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -1.1239    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1457   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.1835    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -2.1097    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -2.7883    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.0428   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    3.5881   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.0759    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -0.3606    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.4466   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.3423    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.3211    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -2.0121    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    0.9800   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.5816   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.5038   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  6  2  1  0
 12  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  9 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0250815
HETATM    1  C1  UNL     1       3.478  -2.383   0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.695  -1.175   0.474  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.394  -0.992   0.812  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.008   0.217   0.325  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.088   0.782  -0.320  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.088  -0.088  -0.209  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.998   2.021  -0.919  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.988   2.555  -1.518  1.00  0.00           O  
HETATM    9  N3  UNL     1       0.812   2.649  -0.845  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.238   2.082  -0.210  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.352   2.696  -0.152  1.00  0.00           O  
HETATM   12  N4  UNL     1      -0.183   0.878   0.383  1.00  0.00           N  
HETATM   13  C7  UNL     1      -1.304   0.275   1.057  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.168  -0.585   0.205  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.285  -1.124   1.091  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.777   0.146  -0.943  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.377  -3.183   0.051  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.558  -2.110   0.922  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.165  -2.788   1.808  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.042   0.043  -0.591  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.706   3.588  -1.287  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.911   1.076   1.528  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.951  -0.361   1.920  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.595  -1.447  -0.193  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.910  -1.342   2.103  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.064  -0.321   1.119  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.770  -2.012   0.641  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.435   0.980  -0.644  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.438  -0.582  -1.476  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.014   0.504  -1.663  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    6   20
CONECT    7    8    8    9
CONECT    9   10   21
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   23
CONECT   14   15   16   24
CONECT   15   25   26   27
CONECT   16   28   29   30
END

HMDB0250815
     RDKit          3D
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.4781   -2.3832    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -1.1753    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.9921    0.8115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.2172    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.7823   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -0.0877   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    2.0214   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.5550   -1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.6488   -0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    2.0821   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    2.6958   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.8784    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.2755    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.5847    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -1.1239    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1457   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.1835    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -2.1097    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -2.7883    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    0.0428   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    3.5881   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    1.0759    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -0.3606    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.4466   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.3423    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.3211    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -2.0121    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    0.9800   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.5816   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.5038   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  6  2  1  0
 12  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  9 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄N₄O₂

Average Molecular Weight

222.248

Monoisotopic Molecular Weight

222.111675707

IUPAC Name

8-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

8-methyl-3-(2-methylpropyl)-1,7-dihydropurine-2,6-dione

CAS Registry Number

Not Available

SMILES

CC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O

InChI Identifier

InChI=1S/C10H14N4O2/c1-5(2)4-14-8-7(11-6(3)12-8)9(15)13-10(14)16/h5H,4H2,1-3H3,(H,11,12)(H,13,15,16)

InChI Key

YKIMQEIBFMDNPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.87	ALOGPS
logP	0.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.22 m³·mol⁻¹	ChemAxon
Polarizability	22.77 Å³	ChemAxon
Number of Rings	2	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]+	149.255	30932474
DeepCCS	[M-H]-	146.897	30932474
DeepCCS	[M-2H]-	180.074	30932474
DeepCCS	[M+Na]+	155.348	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.6	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	152.9	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione	CC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O	2809.1	Standard polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione	CC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O	2076.0	Standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione	CC(C)CN1C2=C(NC(C)=N2)C(=O)NC1=O	2308.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #1	CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C	2053.3	Semi standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #1	CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C	2157.8	Standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #1	CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C	2684.9	Standard polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #2	CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C	2083.1	Semi standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #2	CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C	2133.7	Standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TMS,isomer #2	CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C	2735.3	Standard polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TMS,isomer #1	CC1=NC2=C(C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C	2088.8	Semi standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TMS,isomer #1	CC1=NC2=C(C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C	2207.4	Standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TMS,isomer #1	CC1=NC2=C(C(=O)N([Si](C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C	2388.6	Standard polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #1	CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C	2203.2	Semi standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #1	CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C	2376.7	Standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #1	CC1=NC2=C(C(=O)[NH]C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C	2723.8	Standard polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #2	CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C	2211.6	Semi standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #2	CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C	2309.3	Standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,1TBDMS,isomer #2	CC1=NC2=C([NH]1)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C	2762.0	Standard polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TBDMS,isomer #1	CC1=NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C	2439.6	Semi standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TBDMS,isomer #1	CC1=NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C	2606.4	Standard non polar	33892256
3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione,2TBDMS,isomer #1	CC1=NC2=C(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2CC(C)C)N1[Si](C)(C)C(C)(C)C	2579.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3900000000-79367cc3555eeb80117b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 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 - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 10V, Positive-QTOF	splash10-00di-0090000000-0f3b49643c36bc32e3a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 20V, Positive-QTOF	splash10-00xr-2980000000-808674f46b35dc74a121	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 40V, Positive-QTOF	splash10-00gj-4910000000-d266e56c2c6c351f9ad3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 10V, Negative-QTOF	splash10-00di-0090000000-14f107ab451165ea0139	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 20V, Negative-QTOF	splash10-014i-1960000000-666042336e5f6ebe6b28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione 40V, Negative-QTOF	splash10-006x-9600000000-c9d1c2345bb3e315f22a	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

2320079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3059003

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 3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione (HMDB0250815)

MOL for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

3D MOL for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

3D SDF for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

3D-SDF for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

PDB for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

3D PDB for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

SMILES for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

INCHI for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

Structure for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

3D Structure for HMDB0250815 (3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra