1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-nitrobenzyl)-8-piperazin-4-ium-1-yl-xanthine Formula: C18H22N7O4+ MolecularWeight: 400.41178

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H21N7O4/c1-21-15-14(16(26)22(2)18(21)27)24(17(20-15)23-9-7-19-8-10-23)11-12-3-5-13(6-4-12)25(28)29/h3-6,19H,7-11H2,1-2H3/p+1