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

Systemtic Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-phenethyl-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-phenethyl-8-(p-tolylsulfanyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)thio]-7-phenethyl-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-phenethyl-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-phenethyl-8-(p-tolylthio)-5H-purin-7-ium-2,6-quinone Formula: C21H21N4O2S+ MolecularWeight: 393.48204

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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)CCC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CCC4=CC=CC=C4

InChI

InChI=1S/C21H20N4O2S/c1-14-8-10-16(11-9-14)28-21-22-18-17(19(26)23-20(27)24(18)2)25(21)13-12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/p+1