Marvin  09121211452D          

 13 14  0  0  0  0            999 V2000
    9.6969   -6.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   -7.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274   -6.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078   -7.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274   -7.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290   -6.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078   -5.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -7.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290   -7.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   -6.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   -7.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -7.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
> <ID>
CHEBI:68441

> <NAME>
1-methyluric acid

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

> <STAR>
3

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

> <FORMULA>
C6H6N4O3

> <MASS>
182.13680

> <MONOISOTOPIC_MASS>
182.04399

> <CHARGE>
0

> <SMILES>
Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O

> <INCHI>
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

> <INCHIKEY>
QFDRTQONISXGJA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
708-79-2

> <REAXYS_REGISTRY_NUMBER>
195190

> <CHEMIDPLUS>
708-79-2

> <KEGG_COMPOUND_ACCESSION>
C16359

> <METACYC_ACCESSION>
CPD-14119

> <PUBMED_CITATION>
15537072; 22770225

$$$$