methyl 3-[6-(3-methyl-5-nitro-imidazol-4-yl)sulfanylpurin-9-yl]propanoate

Systemtic Name: methyl 3-[6-(3-methyl-5-nitro-imidazol-4-yl)sulfanylpurin-9-yl]propanoate Openeye Name: methyl 3-[6-(3-methyl-5-nitro-imidazol-4-yl)sulfanylpurin-9-yl]propanoate CAS Name: 3-[6-[(3-methyl-5-nitro-4-imidazolyl)thio]-9-purinyl]propanoic acid methyl ester IUPAC Name: methyl 3-[6-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurin-9-yl]propanoate Traditional Name: 3-[6-[(3-methyl-5-nitro-imidazol-4-yl)thio]purin-9-yl]propionic acid methyl ester Formula: C13H13N7O4S MolecularWeight: 363.35182

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC(=C1SC2=NC=NC3=C2N=CN3CCC(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CN1C=NC(=C1SC2=NC=NC3=C2N=CN3CCC(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C13H13N7O4S/c1-18-6-17-11(20(22)23)13(18)25-12-9-10(14-5-15-12)19(7-16-9)4-3-8(21)24-2/h5-7H,3-4H2,1-2H3