propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C22H34ClFN3O9PS2 — CID 144854024

About propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 144854024) has the molecular formula C22H34ClFN3O9PS2 and a molecular weight of 634.09 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 144854024
• Molecular Formula: C22H34ClFN3O9PS2
• Molecular Weight: 634.09 g/mol
• Exact Mass: 633.11
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O
• InChI: InChI=1S/C22H34ClFN3O9PS2/c1-11(2)35-19(30)12(3)26-37(38,33-7-8-39-20(31)22(4,5)6)34-10-14-16(28)15(23)18(36-14)27-9-13(24)17(29)25-21(27)32/h9,11-12,14-16,18,28H,7-8,10H2,1-6H3,(H,26,38)(H,25,29,32)/t12-,14-,15+,16-,18-,37-/m1/s1
• InChIKey: LXGAFODRUSDFHL-OJLZGOOVSA-N
• XLogP: 2.03
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.09
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 144854024) is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The InChIKey is LXGAFODRUSDFHL-OJLZGOOVSA-N. The full InChI is InChI=1S/C22H34ClFN3O9PS2/c1-11(2)35-19(30)12(3)26-37(38,33-7-8-39-20(31)22(4,5)6)34-10-14-16(28)15(23)18(36-14)27-9-13(24)17(29)25-21(27)32/h9,11-12,14-16,18,28H,7-8,10H2,1-6H3,(H,26,38)(H,25,29,32)/t12-,14-,15+,16-,18-,37-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 634.09 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 144854024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).