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

C23H36ClFN3O9PS2 — CID 118125731

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 118125731) has the molecular formula C23H36ClFN3O9PS2 and a molecular weight of 648.11 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 118125731
• Molecular Formula: C23H36ClFN3O9PS2
• Molecular Weight: 648.11 g/mol
• Exact Mass: 647.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: Cc1cn([C@@H]2O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H36ClFN3O9PS2/c1-12(2)36-18(31)14(4)27-38(39,34-8-9-40-20(32)22(5,6)7)35-11-15-16(29)23(24,25)19(37-15)28-10-13(3)17(30)26-21(28)33/h10,12,14-16,19,29H,8-9,11H2,1-7H3,(H,27,39)(H,26,30,33)/t14-,15+,16+,19+,23+,38+/m0/s1
• InChIKey: VHMQUTDMVVKFPJ-CKABYSTJSA-N
• XLogP: 2.50
• 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	648.11
LogP ≤ 5	2.50
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-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 118125731) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is Cc1cn([C@@H]2O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]c1=O.

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

The InChIKey is VHMQUTDMVVKFPJ-CKABYSTJSA-N. The full InChI is InChI=1S/C23H36ClFN3O9PS2/c1-12(2)36-18(31)14(4)27-38(39,34-8-9-40-20(32)22(5,6)7)35-11-15-16(29)23(24,25)19(37-15)28-10-13(3)17(30)26-21(28)33/h10,12,14-16,19,29H,8-9,11H2,1-7H3,(H,27,39)(H,26,30,33)/t14-,15+,16+,19+,23+,38+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 648.11 g/mol, XLogP of 2.50, 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-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 118125731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).