3-butyl-7-(phenylmethyl)-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-(phenylmethyl)-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione Openeye Name: 7-benzyl-3-butyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione CAS Name: 3-butyl-7-(phenylmethyl)-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione IUPAC Name: 7-benzyl-3-butyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione Traditional Name: 7-benzyl-3-butyl-8-[4-(trifluoromethyl)phenyl]xanthine Formula: C23H21F3N4O2 MolecularWeight: 442.43365

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C(F)(F)F)CC4=CC=CC=C4

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)C(F)(F)F)CC4=CC=CC=C4

InChI

InChI=1S/C23H21F3N4O2/c1-2-3-13-29-20-18(21(31)28-22(29)32)30(14-15-7-5-4-6-8-15)19(27-20)16-9-11-17(12-10-16)23(24,25)26/h4-12H,2-3,13-14H2,1H3,(H,28,31,32)