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

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

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)NC(=O)N3C

InChI

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