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

Systemtic Name: 3-methyl-7-(phenylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 3-methyl-7-(phenylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-1-[3-(trifluoromethyl)benzyl]xanthine Formula: C21H17F3N4O2 MolecularWeight: 414.38049

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC(=CC=C3)C(F)(F)F)N(C=N2)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC(=CC=C3)C(F)(F)F)N(C=N2)CC4=CC=CC=C4

InChI

InChI=1S/C21H17F3N4O2/c1-26-18-17(27(13-25-18)11-14-6-3-2-4-7-14)19(29)28(20(26)30)12-15-8-5-9-16(10-15)21(22,23)24/h2-10,13H,11-12H2,1H3