1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyloxy)phenyl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyloxy)phenyl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-(1-piperazinyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-8-piperazino-7-[4-(trifluoromethoxy)benzyl]xanthine Formula: C19H21F3N6O3 MolecularWeight: 438.40365

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=CC=C(C=C4)OC(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C19H21F3N6O3/c1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-3-5-13(6-4-12)31-19(20,21)22/h3-6,23H,7-11H2,1-2H3