propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate

C23H26ClFN3O9PS — CID 123951581

About propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate

propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate (PubChem CID 123951581) has the molecular formula C23H26ClFN3O9PS and a molecular weight of 605.97 g/mol. Its IUPAC name is propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 123951581
• Molecular Formula: C23H26ClFN3O9PS
• Molecular Weight: 605.97 g/mol
• Exact Mass: 605.08
• IUPAC Name: propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate
• SMILES: C#CC1(O)C(O)C(COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccc(F)c(Cl)c2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H26ClFN3O9PS/c1-5-23(33)19(30)17(36-21(23)28-9-8-18(29)26-22(28)32)11-34-38(39,27-13(4)20(31)35-12(2)3)37-14-6-7-16(25)15(24)10-14/h1,6-10,12-13,17,19,21,30,33H,11H2,2-4H3,(H,27,39)(H,26,29,32)
• InChIKey: LUDHPOTYIWTYRZ-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.97
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate (CID 123951581) is propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate is C#CC1(O)C(O)C(COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccc(F)c(Cl)c2)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate?

The InChIKey is LUDHPOTYIWTYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN3O9PS/c1-5-23(33)19(30)17(36-21(23)28-9-8-18(29)26-22(28)32)11-34-38(39,27-13(4)20(31)35-12(2)3)37-14-6-7-16(25)15(24)10-14/h1,6-10,12-13,17,19,21,30,33H,11H2,2-4H3,(H,27,39)(H,26,29,32).

What are the key properties of propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate?

propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate has a molecular weight of 605.97 g/mol, XLogP of 1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(3-chloro-4-fluorophenoxy)-[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 123951581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).