Marvin  02180815482D          

 11 12  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  2  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  9  1  0  0  0  0
  3  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
M  END
> <ID>
CHEBI:48517

> <NAME>
7H-xanthine

> <DEFINITION>
An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated.

> <STAR>
3

> <SYNONYM>
Xanthine

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

> <FORMULA>
C5H4N4O2

> <MASS>
152.11102

> <MONOISOTOPIC_MASS>
152.03343

> <CHARGE>
0

> <SMILES>
O=c1[nH]c2nc[nH]c2c(=O)[nH]1

> <INCHI>
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

> <INCHIKEY>
LRFVTYWOQMYALW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8733

> <CAS_REGISTRY_NUMBER>
69-89-6

> <GMELIN_REGISTRY_NUMBER>
142613

> <REAXYS_REGISTRY_NUMBER>
8733

> <CHEMIDPLUS>
69-89-6

> <DRUGBANK_ACCESSION>
DB02134

> <KEGG_COMPOUND_ACCESSION>
C00385

> <KNAPSACK_ACCESSION>
C00019660

> <METACYC_ACCESSION>
XANTHINE

> <PDBECHEM_ACCESSION>
XAN

> <WIKIPEDIA_ACCESSION>
Xanthine

> <PUBMED_CITATION>
22770225

$$$$