Marvin  09121216572D          

 14 15  0  0  0  0            999 V2000
   10.9210   -8.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372   -8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210   -7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6223   -8.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422   -7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372   -7.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6223   -6.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3648   -8.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3648   -7.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -6.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661   -8.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8485   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172   -7.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0715   -6.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <ID>
CHEBI:68449

> <NAME>
1,7-dimethyluric acid

> <DEFINITION>
An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples.

> <STAR>
3

> <IUPAC_NAME>
1,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione

> <FORMULA>
C7H8N4O3

> <MASS>
196.16340

> <MONOISOTOPIC_MASS>
196.05964

> <CHARGE>
0

> <SMILES>
Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O

> <INCHI>
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)

> <INCHIKEY>
NOFNCLGCUJJPKU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
33868-03-0

> <REAXYS_REGISTRY_NUMBER>
219682

> <CHEMIDPLUS>
33868-03-0

> <KEGG_COMPOUND_ACCESSION>
C16356

> <METACYC_ACCESSION>
CPD-12483

> <PUBMED_CITATION>
15537072; 22770225

$$$$