3-methyl-7-[(4-methylphenyl)methyl]-8-(phenylmethylsulfanyl)-9H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(phenylmethylsulfanyl)-9H-purin-7-ium-2,6-dione Openeye Name: 8-benzylsulfanyl-3-methyl-7-(p-tolylmethyl)-9H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-(phenylmethylthio)-9H-purin-7-ium-2,6-dione IUPAC Name: 8-benzylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]-9H-purin-7-ium-2,6-dione Traditional Name: 8-(benzylthio)-3-methyl-7-(4-methylbenzyl)-9H-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(NC3=C2C(=O)NC(=O)N3C)SCC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)SCC4=CC=CC=C4

InChI

InChI=1S/C21H20N4O2S/c1-14-8-10-15(11-9-14)12-25-17-18(24(2)20(27)23-19(17)26)22-21(25)28-13-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,26,27)/p+1