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

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-ethyl-1-piperazin-4-iumyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-3-methyl-xanthine Formula: C20H25ClFN6O2+ MolecularWeight: 435.902903

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H24ClFN6O2/c1-3-26-7-9-27(10-8-26)12-16-23-18-17(19(29)24-20(30)25(18)2)28(16)11-13-14(21)5-4-6-15(13)22/h4-6H,3,7-12H2,1-2H3,(H,24,29,30)/p+1