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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylphenyl)sulfanyl-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-(p-tolylmethyl)-8-(p-tolylsulfanyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylphenyl)thio]-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylphenyl)sulfanyl-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(4-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)C[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SC4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)C[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SC4=CC=C(C=C4)C

InChI

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