1,3-dimethyl-8-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]sulfanyl-purin-3-ium-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]sulfanyl-purin-3-ium-2,6-dione Openeye Name: 1,3-dimethyl-8-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-purin-3-ium-2,6-dione CAS Name: 1,3-dimethyl-8-[[2-(4-methylphenyl)-2-oxoethyl]thio]purin-3-ium-2,6-dione IUPAC Name: 1,3-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurin-3-ium-2,6-dione Traditional Name: 8-[[2-keto-2-(p-tolyl)ethyl]thio]-1,3-dimethyl-purin-3-ium-2,6-quinone Formula: C16H15N4O3S+ MolecularWeight: 343.3803

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H15N4O3S/c1-9-4-6-10(7-5-9)11(21)8-24-15-17-12-13(18-15)19(2)16(23)20(3)14(12)22/h4-7H,8H2,1-3H3/q+1