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

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-[(4-chlorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-[(4-chlorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-7-[(4-chlorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-[(4-chlorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-7-(4-chlorobenzyl)-3-methyl-5H-purin-7-ium-2,6-quinone Formula: C20H16ClN6O2S+ MolecularWeight: 439.89804

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+](C2C(=O)NC1=O)CC3=CC=C(C=C3)Cl)SC4=NC5=CC=CC=C5N4

Isomeric SMILES

CN1C2=NC(=[N+](C2C(=O)NC1=O)CC3=CC=C(C=C3)Cl)SC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C20H15ClN6O2S/c1-26-16-15(17(28)25-19(26)29)27(10-11-6-8-12(21)9-7-11)20(24-16)30-18-22-13-4-2-3-5-14(13)23-18/h2-9,15H,10H2,1H3,(H-,22,23,25,28,29)/p+1