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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

InChI

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