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

C22H33ClF2N3O9PS2 — CID 118125712

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 118125712) has the molecular formula C22H33ClF2N3O9PS2 and a molecular weight of 652.07 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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 (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 118125712
• Molecular Formula: C22H33ClF2N3O9PS2
• Molecular Weight: 652.07 g/mol
• Exact Mass: 651.11
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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@@](F)(Cl)[C@@H]1O
• InChI: InChI=1S/C22H33ClF2N3O9PS2/c1-11(2)36-17(31)12(3)27-38(39,34-7-8-40-19(32)21(4,5)6)35-10-14-15(29)22(23,25)18(37-14)28-9-13(24)16(30)26-20(28)33/h9,11-12,14-15,18,29H,7-8,10H2,1-6H3,(H,27,39)(H,26,30,33)/t12-,14+,15+,18+,22+,38-/m0/s1
• InChIKey: QASLFFRLDVMGSI-FCFKLYHPSA-N
• XLogP: 2.33
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.07
LogP ≤ 5	2.33
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 (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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 (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 118125712) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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 (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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 (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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@@](F)(Cl)[C@@H]1O.

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

The InChIKey is QASLFFRLDVMGSI-FCFKLYHPSA-N. The full InChI is InChI=1S/C22H33ClF2N3O9PS2/c1-11(2)36-17(31)12(3)27-38(39,34-7-8-40-19(32)21(4,5)6)35-10-14-15(29)22(23,25)18(37-14)28-9-13(24)16(30)26-20(28)33/h9,11-12,14-15,18,29H,7-8,10H2,1-6H3,(H,27,39)(H,26,30,33)/t12-,14+,15+,18+,22+,38-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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 652.07 g/mol, XLogP of 2.33, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-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 118125712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).