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

Systemtic Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[4-(4-fluorophenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-phenethyl-xanthine Formula: C25H28FN6O2+ MolecularWeight: 463.527223

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)CCC5=CC=CC=C5

InChI

InChI=1S/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-5-3-2-4-6-18)21(27-23)17-30-13-15-31(16-14-30)20-9-7-19(26)8-10-20/h2-10H,11-17H2,1H3,(H,28,33,34)/p+1