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

Systemtic Name: 1,3-dimethyl-7-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-(3-nitrophenyl)-2-oxo-ethyl]-8-(1-piperidyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-(3-nitrophenyl)-2-oxoethyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-(3-nitrophenyl)-2-oxoethyl]-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-keto-2-(3-nitrophenyl)ethyl]-1,3-dimethyl-8-piperidino-xanthine Formula: C20H22N6O5 MolecularWeight: 426.42588

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H22N6O5/c1-22-17-16(18(28)23(2)20(22)29)25(19(21-17)24-9-4-3-5-10-24)12-15(27)13-7-6-8-14(11-13)26(30)31/h6-8,11H,3-5,9-10,12H2,1-2H3