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

Systemtic Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-(2-methylprop-2-enyl)-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-(2-methylallyl)-8-(p-tolylsulfanyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-[(4-methylphenyl)thio]-7-(2-methylprop-2-enyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-8-(4-methylphenyl)sulfanyl-7-(2-methylprop-2-enyl)-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(2-methylallyl)-8-(p-tolylthio)-5H-purin-7-ium-2,6-quinone Formula: C17H19N4O2S+ MolecularWeight: 343.42336

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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)CC(=C)C

Isomeric SMILES

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

InChI

InChI=1S/C17H18N4O2S/c1-10(2)9-21-13-14(20(4)16(23)19-15(13)22)18-17(21)24-12-7-5-11(3)6-8-12/h5-8,13H,1,9H2,2-4H3/p+1