disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate

C33H34F3N4Na2O8PS — CID 173142853

About disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate

disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate (PubChem CID 173142853) has the molecular formula C33H34F3N4Na2O8PS and a molecular weight of 780.67 g/mol. Its IUPAC name is disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate
• PubChem CID: 173142853
• Molecular Formula: C33H34F3N4Na2O8PS
• Molecular Weight: 780.67 g/mol
• Exact Mass: 780.16
• IUPAC Name: disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate
• SMILES: C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)C(C)(C)CCOP(=O)([O-])[O-])c1ccc(F)cc1F.[Na+].[Na+]
• InChI: InChI=1S/C33H36F3N4O8PS.2Na/c1-22(50-26-17-45-30(46-18-26)7-5-4-6-24-9-8-23(16-37)14-28(24)35)33(19-40-21-38-20-39-40,27-11-10-25(34)15-29(27)36)48-31(41)32(2,3)12-13-47-49(42,43)44;;/h4-11,14-15,20-22,26,30H,12-13,17-19H2,1-3H3,(H2,42,43,44);;/q;2*+1/p-2/t22-,26?,30?,33-;;/m1../s1
• InChIKey: WGTSUMJZUDNYJG-FLSYQLSYSA-L
• XLogP: -1.59
• TPSA: 171.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.67
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate?

The IUPAC name of disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate (CID 173142853) is disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate.

What is the SMILES notation for disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate?

The canonical SMILES for disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate is C[C@@H](SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)C(C)(C)CCOP(=O)([O-])[O-])c1ccc(F)cc1F.[Na+].[Na+].

What is the InChIKey of disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate?

The InChIKey is WGTSUMJZUDNYJG-FLSYQLSYSA-L. The full InChI is InChI=1S/C33H36F3N4O8PS.2Na/c1-22(50-26-17-45-30(46-18-26)7-5-4-6-24-9-8-23(16-37)14-28(24)35)33(19-40-21-38-20-39-40,27-11-10-25(34)15-29(27)36)48-31(41)32(2,3)12-13-47-49(42,43)44;;/h4-11,14-15,20-22,26,30H,12-13,17-19H2,1-3H3,(H2,42,43,44);;/q;2*+1/p-2/t22-,26?,30?,33-;;/m1../s1.

What are the key properties of disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate?

disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate has a molecular weight of 780.67 g/mol, XLogP of -1.59, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[(2R,3R)-3-[[2-[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]oxy-3,3-dimethyl-4-oxobutyl] phosphate is sourced from PubChem (CID 173142853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).