1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[4-(2-nitro-1-imidazolyl)butyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]xanthine Formula: C14H17N7O4 MolecularWeight: 347.32928

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3C=CN=C3[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3C=CN=C3[N+](=O)[O-]

InChI

InChI=1S/C14H17N7O4/c1-17-11-10(12(22)18(2)14(17)23)20(9-16-11)7-4-3-6-19-8-5-15-13(19)21(24)25/h5,8-9H,3-4,6-7H2,1-2H3