7-(3-methylbutyl)-3-(phenylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

Systemtic Name: 7-(3-methylbutyl)-3-(phenylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-3-(phenylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[3-(trifluoromethyl)benzyl]xanthine Formula: C25H25F3N4O2 MolecularWeight: 470.48681

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=CC=C4)C(F)(F)F

Isomeric SMILES

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C25H25F3N4O2/c1-17(2)11-12-30-16-29-22-21(30)23(33)32(15-19-9-6-10-20(13-19)25(26,27)28)24(34)31(22)14-18-7-4-3-5-8-18/h3-10,13,16-17H,11-12,14-15H2,1-2H3