8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-phenethyl-5H-purin-7-ium-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+](C2C(=O)NC1=O)CCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

Isomeric SMILES

CN1C2=NC(=[N+](C2C(=O)NC1=O)CCC3=CC=CC=C3)SC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C21H18N6O2S/c1-26-17-16(18(28)25-20(26)29)27(12-11-13-7-3-2-4-8-13)21(24-17)30-19-22-14-9-5-6-10-15(14)23-19/h2-10,16H,11-12H2,1H3,(H-,22,23,25,28,29)/p+1