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

Systemtic Name: 1-[(4-bromophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-ium-1-yl)amino]-7H-purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-ium-1-yl)amino]-7H-purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-3-methyl-8-[(4-methyl-1-piperazin-1-iumyl)amino]-7H-purine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-ium-1-yl)amino]-7H-purine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-3-methyl-8-[(4-methylpiperazin-1-ium-1-yl)amino]-7H-purine-2,6-quinone Formula: C18H23BrN7O2+ MolecularWeight: 449.32492

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)NC2=NC3=C(N2)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br

Isomeric SMILES

CN1CC[NH+](CC1)NC2=NC3=C(N2)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br

InChI

InChI=1S/C18H22BrN7O2/c1-23-7-9-25(10-8-23)22-17-20-14-15(21-17)24(2)18(28)26(16(14)27)11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H2,20,21,22)/p+1