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

Systemtic Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-5H-purin-7-ium-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(p-tolylsulfanyl)-5H-purin-7-ium-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(4-methylphenyl)thio]-5H-purin-7-ium-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-5H-purin-7-ium-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-3-methyl-8-(p-tolylthio)-5H-purin-7-ium-2,6-quinone Formula: C20H18ClN4O2S+ MolecularWeight: 413.90052

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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=C(C=C4)Cl

Isomeric SMILES

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

InChI

InChI=1S/C20H17ClN4O2S/c1-12-3-9-15(10-4-12)28-20-22-17-16(18(26)23-19(27)24(17)2)25(20)11-13-5-7-14(21)8-6-13/h3-10,16H,11H2,1-2H3/p+1