3-methyl-8-(4-methylphenyl)sulfanyl-7-(phenylmethyl)-5H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-(phenylmethyl)-5H-purin-7-ium-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(p-tolylsulfanyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)thio]-7-(phenylmethyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(4-methylphenyl)sulfanyl-5H-purin-7-ium-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(p-tolylthio)-5H-purin-7-ium-2,6-quinone Formula: C20H19N4O2S+ MolecularWeight: 379.45546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CC4=CC=CC=C4

InChI

InChI=1S/C20H18N4O2S/c1-13-8-10-15(11-9-13)27-20-21-17-16(18(25)22-19(26)23(17)2)24(20)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/p+1