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

Systemtic Name: 3,7-dimethyl-1-[3-(4-nitroimidazol-1-yl)propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(4-nitroimidazol-1-yl)propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-(4-nitro-1-imidazolyl)propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(4-nitroimidazol-1-yl)propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-(4-nitroimidazol-1-yl)propyl]xanthine Formula: C13H15N7O4 MolecularWeight: 333.3027

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCN3C=C(N=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCN3C=C(N=C3)[N+](=O)[O-]

InChI

InChI=1S/C13H15N7O4/c1-16-7-15-11-10(16)12(21)19(13(22)17(11)2)5-3-4-18-6-9(14-8-18)20(23)24/h6-8H,3-5H2,1-2H3