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

Systemtic Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1-piperazin-4-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]xanthine Formula: C20H26BrN6O2+ MolecularWeight: 462.36344

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H25BrN6O2/c1-23-8-10-26(11-9-23)13-16-22-18-17(19(28)25(3)20(29)24(18)2)27(16)12-14-4-6-15(21)7-5-14/h4-7H,8-13H2,1-3H3/p+1