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

Systemtic Name: 7-[(4-bromophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C17H20BrN6O2+ MolecularWeight: 420.2837

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=C(C=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=C(C=C4)Br

InChI

InChI=1S/C17H19BrN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-2-4-12(18)5-3-11)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26)/p+1