Marvin  04280612322D          

  9 10  0  0  0  0            999 V2000
   -0.1609    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.4125    0.0000 C   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
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:17258

> <NAME>
7H-purine

> <DEFINITION>
The 7H-tautomer of purine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8639; CHEBI:14968

> <SYNONYM>
Purine base; Purine

> <IUPAC_NAME>
7H-purine

> <FORMULA>
C5H4N4

> <MASS>
120.11222

> <MONOISOTOPIC_MASS>
120.04360

> <CHARGE>
0

> <SMILES>
c1ncc2[nH]cnc2n1

> <INCHI>
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

> <INCHIKEY>
KDCGOANMDULRCW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3200

> <GMELIN_REGISTRY_NUMBER>
601779

> <REAXYS_REGISTRY_NUMBER>
3200

> <KEGG_COMPOUND_ACCESSION>
C15587

$$$$