3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]sulfanyl-9H-purin-7-ium-2,6-dione

Systemtic Name: 3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]sulfanyl-9H-purin-7-ium-2,6-dione Openeye Name: 3,7-dimethyl-8-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-9H-purin-7-ium-2,6-dione CAS Name: 3,7-dimethyl-8-[[2-(4-methylphenyl)-2-oxoethyl]thio]-9H-purin-7-ium-2,6-dione IUPAC Name: 3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-9H-purin-7-ium-2,6-dione Traditional Name: 8-[[2-keto-2-(p-tolyl)ethyl]thio]-3,7-dimethyl-9H-purin-7-ium-2,6-quinone Formula: C16H17N4O3S+ MolecularWeight: 345.39618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CSC2=[N+](C3=C(N2)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CSC2=[N+](C3=C(N2)N(C(=O)NC3=O)C)C

InChI

InChI=1S/C16H16N4O3S/c1-9-4-6-10(7-5-9)11(21)8-24-16-17-13-12(19(16)2)14(22)18-15(23)20(13)3/h4-7H,8H2,1-3H3,(H,18,22,23)/p+1