3-butyl-8-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[3-chloro-5-(trifluoromethyl)-2-pyridyl]thio]methyl]-7-propyl-xanthine Formula: C19H21ClF3N5O2S MolecularWeight: 475.91555

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=C(C=C(C=N3)C(F)(F)F)Cl)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=C(C=C(C=N3)C(F)(F)F)Cl)CCC

InChI

InChI=1S/C19H21ClF3N5O2S/c1-3-5-7-28-15-14(16(29)26-18(28)30)27(6-4-2)13(25-15)10-31-17-12(20)8-11(9-24-17)19(21,22)23/h8-9H,3-7,10H2,1-2H3,(H,26,29,30)