Marvin  09121216422D          

 14 15  0  0  0  0            999 V2000
    9.7172  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317   -8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317   -8.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7013   -8.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0028   -8.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -7.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -9.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -9.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0028   -8.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -6.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -8.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -9.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
M  END
> <ID>
CHEBI:68447

> <NAME>
1,3-dimethyluric acid

> <DEFINITION>
An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3.

> <STAR>
3

> <SYNONYM>
oxytheophylline

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

> <FORMULA>
C7H8N4O3

> <MASS>
196.16340

> <MONOISOTOPIC_MASS>
196.05964

> <CHARGE>
0

> <SMILES>
Cn1c2[nH]c(=O)[nH]c2c(=O)n(C)c1=O

> <INCHI>
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

> <INCHIKEY>
OTSBKHHWSQYEHK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
944-73-0

> <REAXYS_REGISTRY_NUMBER>
193698

> <CHEMIDPLUS>
944-73-0

> <METACYC_ACCESSION>
CPD-14118

> <PUBMED_CITATION>
22770225

$$$$