Marvin  02180815462D          

 11 12  0  0  0  0            999 V2000
    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
   -0.7145   -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    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -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   -0.8250    0.0000 O   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  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <ID>
CHEBI:17712

> <NAME>
9H-xanthine

> <DEFINITION>
An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46377; CHEBI:10059; CHEBI:27317

> <SYNONYM>
xanthine; XANTHINE; Xanthine; Xan; purine-2(3H),6(1H)-dione; 9H-purine-2,6-(1H,3H)-dione; 2,6-dioxo-1,2,3,6-tetrahydropurine; 2,6-dihydroxypurine

> <IUPAC_NAME>
3,9-dihydro-1H-purine-2,6-dione

> <FORMULA>
C5H4N4O2

> <MASS>
152.11102

> <MONOISOTOPIC_MASS>
152.03343

> <CHARGE>
0

> <SMILES>
O=c1[nH]c2[nH]cnc2c(=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>
609330

> <CAS_REGISTRY_NUMBER>
69-89-6

> <GMELIN_REGISTRY_NUMBER>
913730

> <REAXYS_REGISTRY_NUMBER>
609330

> <CHEMIDPLUS>
69-89-6

> <KEGG_COMPOUND_ACCESSION>
C00385

> <NIST_CHEMISTRY_WEBBOOK>
69-89-6

> <PDBECHEM_ACCESSION>
XAN

> <PUBMED_CITATION>
22770225

$$$$