8-azanyl-2-(2-methyl-3-sulfanyl-phenyl)purin-6-one hydrate

Systemtic Name: 8-azanyl-2-(2-methyl-3-sulfanyl-phenyl)purin-6-one hydrate Openeye Name: 8-amino-2-(2-methyl-3-sulfanyl-phenyl)purin-6-one hydrate CAS Name: 8-amino-2-(3-mercapto-2-methylphenyl)-6-purinone hydrate IUPAC Name: 8-amino-2-(2-methyl-3-sulfanylphenyl)purin-6-one hydrate Traditional Name: 8-amino-2-(3-mercapto-2-methyl-phenyl)purin-6-one hydrate Formula: C12H11N5O2S MolecularWeight: 289.31304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1S)C2=NC(=O)C3=NC(=NC3=N2)N.O

Isomeric SMILES

CC1=C(C=CC=C1S)C2=NC(=O)C3=NC(=NC3=N2)N.O

InChI

InChI=1S/C12H9N5OS.H2O/c1-5-6(3-2-4-7(5)19)9-15-10-8(11(18)16-9)14-12(13)17-10;/h2-4,19H,1H3,(H2,13,15,16,17,18);1H2