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

Systemtic Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]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)C[NH+]3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C=C5)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C=C5)Br

InChI

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