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

Systemtic Name: 8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-4-iumyl]-7-ethyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2-chloro-6-fluoro-benzyl)piperazin-4-ium-1-yl]-7-ethyl-3-methyl-xanthine Formula: C19H23ClFN6O2+ MolecularWeight: 421.876323

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C19H22ClFN6O2/c1-3-27-15-16(24(2)19(29)23-17(15)28)22-18(27)26-9-7-25(8-10-26)11-12-13(20)5-4-6-14(12)21/h4-6H,3,7-11H2,1-2H3,(H,23,28,29)/p+1