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

Systemtic Name: 8-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(4-fluorophenyl)methyl]-1-piperazin-4-iumyl]-7-hexyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(4-fluorobenzyl)piperazin-4-ium-1-yl]-7-hexyl-3-methyl-xanthine Formula: C23H32FN6O2+ MolecularWeight: 443.537583

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H31FN6O2/c1-3-4-5-6-11-30-19-20(27(2)23(32)26-21(19)31)25-22(30)29-14-12-28(13-15-29)16-17-7-9-18(24)10-8-17/h7-10H,3-6,11-16H2,1-2H3,(H,26,31,32)/p+1