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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H22ClFN6O2/c1-24-6-8-26(9-7-24)11-15-22-17-16(18(28)23-19(29)25(17)2)27(15)10-12-13(20)4-3-5-14(12)21/h3-5H,6-11H2,1-2H3,(H,23,28,29)/p+1