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

Systemtic Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C19H24BrN6O2+ MolecularWeight: 448.33686

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H23BrN6O2/c1-22-8-10-25(11-9-22)18-21-16-15(17(27)24(3)19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,8-12H2,1-3H3/p+1