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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-methylphenyl)sulfanyl-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-(p-tolylsulfanyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)thio]-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-methylphenyl)sulfanyl-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-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)CC4=CC=CC(=C4)C

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O2S/c1-13-7-9-16(10-8-13)28-21-22-18-17(19(26)23-20(27)24(18)3)25(21)12-15-6-4-5-14(2)11-15/h4-11,17H,12H2,1-3H3/p+1