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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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