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

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(3-nitrophenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-(4-methyl-1-piperazinyl)-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(4-methylpiperazin-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-methylpiperazino)xanthine Formula: C20H23N7O5 MolecularWeight: 441.44052

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C(=O)N3C)C

Isomeric SMILES

CN1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H23N7O5/c1-22-7-9-25(10-8-22)19-21-17-16(18(29)24(3)20(30)23(17)2)26(19)12-15(28)13-5-4-6-14(11-13)27(31)32/h4-6,11H,7-10,12H2,1-3H3