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

Systemtic Name: 8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[4-(2-chloro-6-fluoro-benzyl)piperazin-4-ium-1-yl]-3-methyl-7-phenethyl-xanthine Formula: C25H27ClFN6O2+ MolecularWeight: 497.972283

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)CCC5=CC=CC=C5

InChI

InChI=1S/C25H26ClFN6O2/c1-30-22-21(23(34)29-25(30)35)33(11-10-17-6-3-2-4-7-17)24(28-22)32-14-12-31(13-15-32)16-18-19(26)8-5-9-20(18)27/h2-9H,10-16H2,1H3,(H,29,34,35)/p+1