Marvin  05251112262D          

 13 14  0  0  0  0            999 V2000
    8.1046   -3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -3.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8190   -3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8190   -4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046   -4.7819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036   -3.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885   -3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036   -4.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046   -2.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  2  5  1  0  0  0  0
  5 11  2  0  0  0  0
  6  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <ID>
CHEBI:25858

> <NAME>
1,7-dimethylxanthine

> <DEFINITION>
A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:34067

> <SYNONYM>
Paraxanthine; p-Xanthine; 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione; 1,7-dimethylxanthine; 1,7-Dimethylxanthine

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

> <FORMULA>
C7H8N4O2

> <MASS>
180.16400

> <MONOISOTOPIC_MASS>
180.06473

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

> <INCHIKEY>
QUNWUDVFRNGTCO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
611-59-6

> <REAXYS_REGISTRY_NUMBER>
197907

> <CHEMIDPLUS>
611-59-6

> <KEGG_COMPOUND_ACCESSION>
C13747

> <LINCS_ACCESSION>
LSM-20962

> <METACYC_ACCESSION>
1-7-DIMETHYLXANTHINE

> <WIKIPEDIA_ACCESSION>
Paraxanthine

> <PUBMED_CITATION>
10416066; 10572151; 10593655; 11090584; 1128545; 20614853; 20853468; 21380987; 22770225; 2882985; 3371146; 3798364; 7920690; 7977734; 8529334; 10877011; 12110375; 16870158; 17655324; 18621927; 20004571; 9920286

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