3-butyl-8-[[3-chloranyl-2-oxidanylidene-5-(trifluoromethyl)pyridin-1-yl]methyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[3-chloranyl-2-oxidanylidene-5-(trifluoromethyl)pyridin-1-yl]methyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridyl]methyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[3-chloro-2-keto-5-(trifluoromethyl)-1-pyridyl]methyl]-7-propyl-xanthine Formula: C19H21ClF3N5O3 MolecularWeight: 459.84995

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C=C(C=C(C3=O)Cl)C(F)(F)F)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C=C(C=C(C3=O)Cl)C(F)(F)F)CCC

InChI

InChI=1S/C19H21ClF3N5O3/c1-3-5-7-28-15-14(16(29)25-18(28)31)27(6-4-2)13(24-15)10-26-9-11(19(21,22)23)8-12(20)17(26)30/h8-9H,3-7,10H2,1-2H3,(H,25,29,31)