1,3-dimethyl-8-(4-methylpiperidin-1-yl)-7-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperidin-1-yl)-7-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methyl-1-piperidyl)-7-[2-(3-nitrophenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-(4-methyl-1-piperidinyl)-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(4-methylpiperidin-1-yl)-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 7-[2-keto-2-(3-nitrophenyl)ethyl]-1,3-dimethyl-8-(4-methylpiperidino)xanthine Formula: C21H24N6O5 MolecularWeight: 440.45246

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H24N6O5/c1-13-7-9-25(10-8-13)20-22-18-17(19(29)24(3)21(30)23(18)2)26(20)12-16(28)14-5-4-6-15(11-14)27(31)32/h4-6,11,13H,7-10,12H2,1-3H3