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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[[5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridyl]sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[[5-(trifluoromethyl)-2-pyridinyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[[5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[[5-(trifluoromethyl)-2-pyridyl]thio]methyl]xanthine Formula: C23H22F3N5O2S MolecularWeight: 489.51329

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=C(C=C4)C(F)(F)F

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C23H22F3N5O2S/c1-2-3-11-30-17(14-34-18-10-9-16(12-27-18)23(24,25)26)28-20-19(30)21(32)29-22(33)31(20)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H,29,32,33)