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

Systemtic Name: 3-methyl-7-[(4-nitrophenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[(4-nitrophenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-[(4-nitrophenyl)methyl]-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-nitrophenyl)methyl]-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-(4-nitrobenzyl)-8-piperazin-4-ium-1-yl-xanthine Formula: C17H20N7O4+ MolecularWeight: 386.3852

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C17H19N7O4/c1-21-14-13(15(25)20-17(21)26)23(16(19-14)22-8-6-18-7-9-22)10-11-2-4-12(5-3-11)24(27)28/h2-5,18H,6-10H2,1H3,(H,20,25,26)/p+1