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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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