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

Systemtic Name: 3-(phenylmethyl)-8-piperazin-1-yl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 3-benzyl-8-piperazin-1-yl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 3-(phenylmethyl)-8-(1-piperazinyl)-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-8-piperazin-1-yl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 3-benzyl-8-piperazino-7-[2-(trifluoromethyl)benzyl]xanthine Formula: C24H23F3N6O2 MolecularWeight: 484.47363

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=NC3=C(N2CC4=CC=CC=C4C(F)(F)F)C(=O)NC(=O)N3CC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1)C2=NC3=C(N2CC4=CC=CC=C4C(F)(F)F)C(=O)NC(=O)N3CC5=CC=CC=C5

InChI

InChI=1S/C24H23F3N6O2/c25-24(26,27)18-9-5-4-8-17(18)15-32-19-20(29-22(32)31-12-10-28-11-13-31)33(23(35)30-21(19)34)14-16-6-2-1-3-7-16/h1-9,28H,10-15H2,(H,30,34,35)