3,7-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[2-(2-methyl-5-nitro-1-imidazolyl)ethyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]xanthine Formula: C13H15N7O4 MolecularWeight: 333.3027

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(N1CCN2C(=O)C3=C(N=CN3C)N(C2=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=NC=C(N1CCN2C(=O)C3=C(N=CN3C)N(C2=O)C)[N+](=O)[O-]

InChI

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