6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-9-(phenylmethyl)-7H-purin-9-ium-2-amine

Systemtic Name: 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-9-(phenylmethyl)-7H-purin-9-ium-2-amine Openeye Name: 9-benzyl-6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purin-9-ium-2-amine CAS Name: 6-[(3-methyl-5-nitro-4-imidazolyl)thio]-9-(phenylmethyl)-7H-purin-9-ium-2-amine IUPAC Name: 9-benzyl-6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-9-ium-2-amine Traditional Name: [9-benzyl-6-[(3-methyl-5-nitro-imidazol-4-yl)thio]-7H-purin-9-ium-2-yl]amine Formula: C16H15N8O2S+ MolecularWeight: 383.4077

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC(=C1SC2=NC(=NC3=C2NC=[N+]3CC4=CC=CC=C4)N)[N+](=O)[O-]

Isomeric SMILES

CN1C=NC(=C1SC2=NC(=NC3=C2NC=[N+]3CC4=CC=CC=C4)N)[N+](=O)[O-]

InChI

InChI=1S/C16H14N8O2S/c1-22-8-19-13(24(25)26)15(22)27-14-11-12(20-16(17)21-14)23(9-18-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H2,17,20,21)/p+1