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

Systemtic Name: 7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-(2-bromobenzyl)-1,3-dimethyl-xanthine Formula: C25H28BrN6O2+ MolecularWeight: 524.43282

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC5=CC=CC=C5Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC5=CC=CC=C5Br

InChI

InChI=1S/C25H27BrN6O2/c1-28-22-21(23(33)29(2)25(28)34)32(17-19-10-6-7-11-20(19)26)24(27-22)31-14-12-30(13-15-31)16-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3/p+1