Marvin  04040816192D          

 12 13  0  0  0  0            999 V2000
    8.0581   -5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -5.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -5.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3225   -4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8422   -3.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363   -5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363   -4.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377   -3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -5.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   -3.1520    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  2  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
M  END
> <ID>
CHEBI:48991

> <NAME>
7-methylxanthine

> <DEFINITION>
An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine.

> <STAR>
3

> <SYNONYM>
Heteroxanthine; Heteroxanthin; 7-methylxanthine; 7-Methylxanthin; 3,7-dihydro-7-methyl-1H-purine-2,6-dione

> <IUPAC_NAME>
7-methyl-3,7-dihydro-1H-purine-2,6-dione

> <FORMULA>
C6H6N4O2

> <MASS>
166.13760

> <MONOISOTOPIC_MASS>
166.04908

> <CHARGE>
0

> <SMILES>
Cn1cnc2[nH]c(=O)[nH]c(=O)c12

> <INCHI>
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

> <INCHIKEY>
PFWLFWPASULGAN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
171027

> <CAS_REGISTRY_NUMBER>
552-62-5

> <REAXYS_REGISTRY_NUMBER>
171027

> <CHEMIDPLUS>
552-62-5

> <KEGG_COMPOUND_ACCESSION>
C16353

> <KNAPSACK_ACCESSION>
C00007326

> <METACYC_ACCESSION>
7-METHYLXANTHINE

> <NIST_CHEMISTRY_WEBBOOK>
552-62-5

> <PUBMED_CITATION>
11712316; 18068204; 4196487

$$$$