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

Systemtic Name: 3-methyl-7-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[2-(3-nitrophenyl)-2-oxo-ethyl]-8-(1-piperidyl)purine-2,6-dione CAS Name: 3-methyl-7-[2-(3-nitrophenyl)-2-oxoethyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-(3-nitrophenyl)-2-oxoethyl]-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-keto-2-(3-nitrophenyl)ethyl]-3-methyl-8-piperidino-xanthine Formula: C19H20N6O5 MolecularWeight: 412.3993

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C19H20N6O5/c1-22-16-15(17(27)21-19(22)28)24(18(20-16)23-8-3-2-4-9-23)11-14(26)12-6-5-7-13(10-12)25(29)30/h5-7,10H,2-4,8-9,11H2,1H3,(H,21,27,28)