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

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-nitrophenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-[2-(4-nitrophenyl)-2-oxoethyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-nitrophenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 7-[2-keto-2-(4-nitrophenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C19H22N7O5+ MolecularWeight: 428.42188

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)NC(=O)N3C

InChI

InChI=1S/C19H21N7O5/c1-22-7-9-24(10-8-22)18-20-16-15(17(28)21-19(29)23(16)2)25(18)11-14(27)12-3-5-13(6-4-12)26(30)31/h3-6H,7-11H2,1-2H3,(H,21,28,29)/p+1