6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-9-(phenylmethyl)purine

Systemtic Name: 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-9-(phenylmethyl)purine Openeye Name: 9-benzyl-6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-purine CAS Name: 6-[(3-methyl-5-nitro-4-imidazolyl)thio]-9-(phenylmethyl)purine IUPAC Name: 9-benzyl-6-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine Traditional Name: 9-benzyl-6-[(3-methyl-5-nitro-imidazol-4-yl)thio]purine Formula: C16H13N7O2S MolecularWeight: 367.38512

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC(=C1SC2=NC=NC3=C2N=CN3CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NC(=C1SC2=NC=NC3=C2N=CN3CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C16H13N7O2S/c1-21-9-20-14(23(24)25)16(21)26-15-12-13(17-8-18-15)22(10-19-12)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3