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

Systemtic Name: 8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-4-iumyl]-7-hexyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-7-hexyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2-chloro-6-fluoro-benzyl)piperazin-4-ium-1-yl]-7-hexyl-3-methyl-xanthine Formula: C23H31ClFN6O2+ MolecularWeight: 477.982643

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H30ClFN6O2/c1-3-4-5-6-10-31-19-20(28(2)23(33)27-21(19)32)26-22(31)30-13-11-29(12-14-30)15-16-17(24)8-7-9-18(16)25/h7-9H,3-6,10-15H2,1-2H3,(H,27,32,33)/p+1