8-[[1-[bis(fluoranyl)methyl]benzimidazol-2-yl]sulfanylmethyl]-3-butyl-7-ethyl-purine-2,6-dione

Systemtic Name: 8-[[1-[bis(fluoranyl)methyl]benzimidazol-2-yl]sulfanylmethyl]-3-butyl-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[1-(difluoromethyl)-2-benzimidazolyl]thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[1-(difluoromethyl)benzimidazol-2-yl]thio]methyl]-7-ethyl-xanthine Formula: C20H22F2N6O2S MolecularWeight: 448.489486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4N3C(F)F)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4N3C(F)F)CC

InChI

InChI=1S/C20H22F2N6O2S/c1-3-5-10-27-16-15(17(29)25-19(27)30)26(4-2)14(24-16)11-31-20-23-12-8-6-7-9-13(12)28(20)18(21)22/h6-9,18H,3-5,10-11H2,1-2H3,(H,25,29,30)