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

Systemtic Name: 7-butyl-8-[[2-oxidanylidene-5-(trifluoromethyl)pyridin-1-yl]methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[[2-oxo-5-(trifluoromethyl)-1-pyridyl]methyl]purine-2,6-dione CAS Name: 7-butyl-8-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[2-keto-5-(trifluoromethyl)-1-pyridyl]methyl]xanthine Formula: C23H22F3N5O3 MolecularWeight: 473.44769

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4C=C(C=CC4=O)C(F)(F)F

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CN4C=C(C=CC4=O)C(F)(F)F

InChI

InChI=1S/C23H22F3N5O3/c1-2-3-11-30-17(14-29-13-16(23(24,25)26)9-10-18(29)32)27-20-19(30)21(33)28-22(34)31(20)12-15-7-5-4-6-8-15/h4-10,13H,2-3,11-12,14H2,1H3,(H,28,33,34)