8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(p-tolylmethyl)-5H-purin-7-ium-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-(4-methylbenzyl)-5H-purin-7-ium-2,6-quinone Formula: C21H19N6O2S+ MolecularWeight: 419.47956

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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=NC5=CC=CC=C5N4

Isomeric SMILES

CC1=CC=C(C=C1)C[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C21H18N6O2S/c1-12-7-9-13(10-8-12)11-27-16-17(26(2)20(29)25-18(16)28)24-21(27)30-19-22-14-5-3-4-6-15(14)23-19/h3-10,16H,11H2,1-2H3,(H-,22,23,25,28,29)/p+1