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

Systemtic Name: 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-(2-fluorobenzyl)-3-methyl-xanthine Formula: C24H26FN6O2+ MolecularWeight: 449.500643

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC5=CC=CC=C5F

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC5=CC=CC=C5F

InChI

InChI=1S/C24H25FN6O2/c1-28-21-20(22(32)27-24(28)33)31(16-18-9-5-6-10-19(18)25)23(26-21)30-13-11-29(12-14-30)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,27,32,33)/p+1