8-(3-azanylazepan-1-yl)-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylazepan-1-yl)-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 8-(3-aminoazepan-1-yl)-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-azepanyl)-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminoazepan-1-yl)-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 8-(3-aminoazepan-1-yl)-3-methyl-7-[2-(trifluoromethyl)benzyl]xanthine Formula: C20H23F3N6O2 MolecularWeight: 436.43083

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4C(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4C(F)(F)F

InChI

InChI=1S/C20H23F3N6O2/c1-27-16-15(17(30)26-19(27)31)29(10-12-6-2-3-8-14(12)20(21,22)23)18(25-16)28-9-5-4-7-13(24)11-28/h2-3,6,8,13H,4-5,7,9-11,24H2,1H3,(H,26,30,31)