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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-phenylsulfanyl-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-8-phenylsulfanyl-7-(p-tolylmethyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(phenylthio)-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-phenylsulfanyl-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(4-methylbenzyl)-8-(phenylthio)-5H-purin-7-ium-2,6-quinone Formula: C20H19N4O2S+ MolecularWeight: 379.45546

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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=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C20H18N4O2S/c1-13-8-10-14(11-9-13)12-24-16-17(23(2)19(26)22-18(16)25)21-20(24)27-15-6-4-3-5-7-15/h3-11,16H,12H2,1-2H3/p+1