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

Systemtic Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-(3-phenylpropyl)-8-(p-tolylsulfanyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)thio]-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(3-phenylpropyl)-8-(p-tolylthio)-5H-purin-7-ium-2,6-quinone Formula: C22H23N4O2S+ MolecularWeight: 407.50862

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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)CCCC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O2S/c1-15-10-12-17(13-11-15)29-22-23-19-18(20(27)24-21(28)25(19)2)26(22)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,18H,6,9,14H2,1-2H3/p+1