8-(2-methoxy-4-methyl-3-sulfanyl-phenyl)purine-2,6-dione

Systemtic Name: 8-(2-methoxy-4-methyl-3-sulfanyl-phenyl)purine-2,6-dione Openeye Name: 8-(2-methoxy-4-methyl-3-sulfanyl-phenyl)purine-2,6-dione CAS Name: 8-(3-mercapto-2-methoxy-4-methylphenyl)purine-2,6-dione IUPAC Name: 8-(2-methoxy-4-methyl-3-sulfanylphenyl)purine-2,6-dione Traditional Name: 8-(3-mercapto-2-methoxy-4-methyl-phenyl)xanthine Formula: C13H10N4O3S MolecularWeight: 302.3085

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)C2=NC3=NC(=O)NC(=O)C3=N2)OC)S

Isomeric SMILES

CC1=C(C(=C(C=C1)C2=NC3=NC(=O)NC(=O)C3=N2)OC)S

InChI

InChI=1S/C13H10N4O3S/c1-5-3-4-6(8(20-2)9(5)21)10-14-7-11(15-10)16-13(19)17-12(7)18/h3-4,21H,1-2H3,(H,17,18,19)