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

Systemtic Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)amino]purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)amino]purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(4-methyl-1-piperazin-4-iumyl)amino]purine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)amino]purine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-3,7-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)amino]xanthine Formula: C19H25BrN7O2+ MolecularWeight: 463.3515

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)NC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br

Isomeric SMILES

C[NH+]1CCN(CC1)NC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br

InChI

InChI=1S/C19H24BrN7O2/c1-23-8-10-26(11-9-23)22-18-21-16-15(24(18)2)17(28)27(19(29)25(16)3)12-13-4-6-14(20)7-5-13/h4-7H,8-12H2,1-3H3,(H,21,22)/p+1