disodium [2-[(2R,3R)-2-[2,4-bis(fluoranyl)phenyl]-3-[[2-[(1E,3E)-4-(4-cyano-2-fluoranyl-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyl-4-cyano-phenyl]methyl phosphate

Systemtic Name: disodium [2-[(2R,3R)-2-[2,4-bis(fluoranyl)phenyl]-3-[[2-[(1E,3E)-4-(4-cyano-2-fluoranyl-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyl-4-cyano-phenyl]methyl phosphate Openeye Name: disodium [4-cyano-2-[(1R,2R)-2-[[2-[(1E,3E)-4-(4-cyano-2-fluoro-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-ylmethyl)propoxy]carbonyl-phenyl]methyl phosphate CAS Name: disodium [4-cyano-2-[[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]thio]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-oxomethyl]phenyl]methyl phosphate IUPAC Name: disodium [4-cyano-2-[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonylphenyl]methyl phosphate Traditional Name: disodium [4-cyano-2-[(1R,2R)-2-[[2-[(1E,3E)-4-(4-cyano-2-fluoro-phenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]thio]-1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-ylmethyl)propoxy]carbonyl-benzyl] phosphate Formula: C36H29F3N5Na2O8PS MolecularWeight: 825.657671

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)OC(=O)C3=C(C=CC(=C3)C#N)COP(=O)([O-])[O-])SC4COC(OC4)C=CC=CC5=C(C=C(C=C5)C#N)F.[Na+].[Na+]

Isomeric SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)OC(=O)C3=C(C=CC(=C3)C#N)COP(=O)([O-])[O-])SC4COC(OC4)/C=C/C=C/C5=C(C=C(C=C5)C#N)F.[Na+].[Na+]

InChI

InChI=1S/C36H31F3N5O8PS.2Na/c1-23(54-29-18-49-34(50-19-29)5-3-2-4-26-8-6-25(16-41)13-32(26)38)36(20-44-22-42-21-43-44,31-11-10-28(37)14-33(31)39)52-35(45)30-12-24(15-40)7-9-27(30)17-51-53(46,47)48;;/h2-14,21-23,29,34H,17-20H2,1H3,(H2,46,47,48);;/q;2*+1/p-2/b4-2+,5-3+;;/t23-,29?,34?,36-;;/m1../s1