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

Systemtic Name: 8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[4-(2-chloro-6-fluoro-benzyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C20H23ClFN6O2+ MolecularWeight: 433.887023

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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)CC=C

Isomeric SMILES

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

InChI

InChI=1S/C20H22ClFN6O2/c1-3-7-28-16-17(25(2)20(30)24-18(16)29)23-19(28)27-10-8-26(9-11-27)12-13-14(21)5-4-6-15(13)22/h3-6H,1,7-12H2,2H3,(H,24,29,30)/p+1