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

C21H32ClFN3O8PS3 — CID 123216686

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

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 123216686) has the molecular formula C21H32ClFN3O8PS3 and a molecular weight of 636.13 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 123216686
• Molecular Formula: C21H32ClFN3O8PS3
• Molecular Weight: 636.13 g/mol
• Exact Mass: 635.08
• IUPAC Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCCSC(=O)C(C)(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Cl)S1
• InChI: InChI=1S/C21H32ClFN3O8PS3/c1-12(2)33-16(28)13(3)25-35(36,31-9-10-37-18(29)20(4,5)6)32-11-15-34-17(21(22,23)38-15)26-8-7-14(27)24-19(26)30/h7-8,12-13,15,17H,9-11H2,1-6H3,(H,25,36)(H,24,27,30)
• InChIKey: FVJQURULVORPSH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.13
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 123216686) is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCCSC(=O)C(C)(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Cl)S1.

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

The InChIKey is FVJQURULVORPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClFN3O8PS3/c1-12(2)33-16(28)13(3)25-35(36,31-9-10-37-18(29)20(4,5)6)32-11-15-34-17(21(22,23)38-15)26-8-7-14(27)24-19(26)30/h7-8,12-13,15,17H,9-11H2,1-6H3,(H,25,36)(H,24,27,30).

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

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 636.13 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 123216686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).