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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:13:42 UTC

Update Date

2021-09-26 23:06:02 UTC

HMDB ID

HMDB0253057

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide

Description

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 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 a significant number of articles have been published on 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)-n-(4-isopropylphenyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 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


  Mrv1652309112113142D          

 26 28  0  0  0  0            999 V2000
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 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
    2.7845    0.1271    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0253057
     RDKit          3D
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphe...
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.6261    0.5863    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757   -0.6141    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -1.7836   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.1151    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3344   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.2201   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    0.9810   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.5570   -0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2064    0.0792   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.7695   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3663   -3.2838   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.8432    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    0.8604    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
 16 12  1  0
 23 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1652309112113142D          

 26 28  0  0  0  0            999 V2000
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 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
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    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    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
  2  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253057

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=C(NC(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)

> <INCHI_KEY>
HEQDZPHDVAOBLN-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O3

> <MOLECULAR_WEIGHT>
355.398

> <EXACT_MASS>
355.164439556

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37638101206507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.6116487649999998

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.57733404206865

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0269713642559521

> <JCHEM_POLAR_SURFACE_AREA>
87.54

> <JCHEM_REFRACTIVITY>
98.38389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-isopropylphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253057
     RDKit          3D
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphe...
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.6261    0.5863    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757   -0.6141    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -1.7836   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.1151    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3344   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.2201   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    0.9810   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.5570   -0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.0633   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.0792   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0649   -0.8139   -2.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -0.6816   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.3200   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    0.6734    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    1.5765    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    0.0666    1.7198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.4497    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -0.9080    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -1.4945    2.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -1.2744   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766   -2.3415   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    1.2165    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.6659    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235    0.1794    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    1.2351   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.1322    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.8647    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -2.7315    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767   -1.7686   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -1.8302   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -0.9397   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0058   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.4202    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    2.3272   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.5104   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.1545   -3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.4804    3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    0.5212    3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.2978    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970   -2.4431    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -2.1901   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -3.2838   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.8432    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    0.8604    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
 16 12  1  0
 23 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  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      -9.782   3.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.751   4.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.227   5.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.245   4.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.215   5.297   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.769   2.688   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.726   3.192   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.281   0.583   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0253057
HETATM    1  C1  UNL     1       6.626   0.586   0.584  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.676  -0.614   0.699  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.161  -1.784  -0.065  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.328  -0.115   0.362  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.690  -0.334  -0.836  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.416   0.220  -1.109  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.792   0.981  -0.191  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.516   1.557  -0.412  1.00  0.00           N  
HETATM    9  C8  UNL     1      -0.383   1.063  -1.348  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.206   0.079  -2.079  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.715   1.769  -1.522  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.738   0.767  -1.539  1.00  0.00           N  
HETATM   13  C10 UNL     1      -3.127   0.048  -2.623  1.00  0.00           C  
HETATM   14  N3  UNL     1      -4.065  -0.814  -2.218  1.00  0.00           N  
HETATM   15  C11 UNL     1      -4.307  -0.682  -0.889  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.458   0.320  -0.491  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.503   0.673   0.856  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.755   1.577   1.256  1.00  0.00           O  
HETATM   19  N4  UNL     1      -4.330   0.067   1.720  1.00  0.00           N  
HETATM   20  C14 UNL     1      -4.370   0.450   3.137  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.147  -0.908   1.310  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.932  -1.495   2.101  1.00  0.00           O  
HETATM   23  N5  UNL     1      -5.124  -1.274  -0.006  1.00  0.00           N  
HETATM   24  C16 UNL     1      -5.977  -2.341  -0.471  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.431   1.217   1.046  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.656   0.666   1.269  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.623   0.179   0.331  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.314   1.235  -0.243  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.630   1.132   1.552  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.674  -0.865   1.799  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.842  -2.732   0.431  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.277  -1.769  -0.024  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.896  -1.830  -1.129  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.160  -0.940  -1.589  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.991   0.006  -2.078  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.233   2.420   0.173  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.621   2.327  -2.464  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.872   2.510  -0.718  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.750   0.155  -3.628  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.811   1.480   3.241  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.350   0.521   3.559  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.927  -0.298   3.730  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.897  -2.443   0.114  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.214  -2.190  -1.533  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.366  -3.284  -0.402  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.881   1.843   1.759  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.134   0.860   2.240  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5    5   26
CONECT    5    6   34
CONECT    6    7    7   35
CONECT    7    8   25
CONECT    8    9   36
CONECT    9   10   10   11
CONECT   11   12   37   38
CONECT   12   13   16
CONECT   13   14   14   39
CONECT   14   15
CONECT   15   16   16   23
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   21
CONECT   20   40   41   42
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   43   44   45
CONECT   25   26   26   46
CONECT   26   47
END

HMDB0253057
     RDKit          3D
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphe...
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.6261    0.5863    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757   -0.6141    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -1.7836   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.1151    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.3344   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.2201   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    0.9810   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.5570   -0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.0633   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.0792   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.7695   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.7672   -1.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    0.0484   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -0.8139   -2.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -0.6816   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.3200   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    0.6734    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    1.5765    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    0.0666    1.7198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.4497    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -0.9080    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -1.4945    2.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -1.2744   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766   -2.3415   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    1.2165    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.6659    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235    0.1794    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    1.2351   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.1322    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.8647    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -2.7315    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767   -1.7686   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -1.8302   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -0.9397   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0058   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.4202    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    2.3272   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.5104   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.1545   -3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.4804    3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    0.5212    3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.2978    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970   -2.4431    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -2.1901   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -3.2838   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.8432    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    0.8604    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
 16 12  1  0
 23 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁N₅O₃

Average Molecular Weight

355.398

Monoisotopic Molecular Weight

355.164439556

IUPAC Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide

Traditional Name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-isopropylphenyl)acetamide

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C(NC(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)C=C1

InChI Identifier

InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)

InChI Key

HEQDZPHDVAOBLN-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
Cumene
Phenylpropane
Anilide
Alkaloid or derivatives
N-arylamide
Pyrimidone
Benzenoid
Pyrimidine
Monocyclic benzene moiety
N-substituted imidazole
Vinylogous amide
Heteroaromatic compound
Azole
Imidazole
Urea
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.6	ALOGPS
logP	1.61	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.38 m³·mol⁻¹	ChemAxon
Polarizability	37.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.818	30932474
DeepCCS	[M-H]-	189.46	30932474
DeepCCS	[M-2H]-	223.73	30932474
DeepCCS	[M+Na]+	198.958	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide	CC(C)C1=CC=C(NC(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)C=C1	3738.6	Standard polar	33892256
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide	CC(C)C1=CC=C(NC(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)C=C1	3085.0	Standard non polar	33892256
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide	CC(C)C1=CC=C(NC(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)C=C1	3169.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide,1TMS,isomer #1	CC(C)C1=CC=C(N(C(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)[Si](C)(C)C)C=C1	3054.2	Semi standard non polar	33892256
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide,1TMS,isomer #1	CC(C)C1=CC=C(N(C(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)[Si](C)(C)C)C=C1	3044.7	Standard non polar	33892256
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide,1TMS,isomer #1	CC(C)C1=CC=C(N(C(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)[Si](C)(C)C)C=C1	4021.8	Standard polar	33892256
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide,1TBDMS,isomer #1	CC(C)C1=CC=C(N(C(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)[Si](C)(C)C(C)(C)C)C=C1	3291.2	Semi standard non polar	33892256
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide,1TBDMS,isomer #1	CC(C)C1=CC=C(N(C(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)[Si](C)(C)C(C)(C)C)C=C1	3230.0	Standard non polar	33892256
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide,1TBDMS,isomer #1	CC(C)C1=CC=C(N(C(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C)[Si](C)(C)C(C)(C)C)C=C1	4037.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-0954000000-248cf8b7fabb1fac3c56	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 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 - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 10V, Negative-QTOF	splash10-0udi-0109000000-eb2d25fad838e4dda3c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 20V, Negative-QTOF	splash10-0006-0941000000-2a29353bb269e1c41d55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 40V, Negative-QTOF	splash10-000f-3931000000-0a4c6d6104e3a001c21b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 10V, Positive-QTOF	splash10-0a4i-0009000000-786db7668cf36c3575a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 20V, Positive-QTOF	splash10-0ab9-0439000000-e1930bec3bdc11df8551	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide 40V, Positive-QTOF	splash10-000i-0951000000-cf91a366b87bf6577ef5	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

976407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1150897

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide (HMDB0253057)

MOL for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

3D MOL for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

3D SDF for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

3D-SDF for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

PDB for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

3D PDB for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

SMILES for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

INCHI for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

Structure for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

3D Structure for HMDB0253057 (2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra