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

Systemtic Name: 3-butyl-7-propyl-8-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-propyl-8-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]purine-2,6-dione CAS Name: 3-butyl-7-propyl-8-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-propyl-8-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-propyl-8-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]xanthine Formula: C22H28F3N5O2 MolecularWeight: 451.48523

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNCCC3=CC=C(C=C3)C(F)(F)F)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNCCC3=CC=C(C=C3)C(F)(F)F)CCC

InChI

InChI=1S/C22H28F3N5O2/c1-3-5-13-30-19-18(20(31)28-21(30)32)29(12-4-2)17(27-19)14-26-11-10-15-6-8-16(9-7-15)22(23,24)25/h6-9,26H,3-5,10-14H2,1-2H3,(H,28,31,32)