[(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate

C22H25ClFN2O9P — CID 59603059

About [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate

[(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate (PubChem CID 59603059) has the molecular formula C22H25ClFN2O9P and a molecular weight of 546.87 g/mol. Its IUPAC name is [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate
• PubChem CID: 59603059
• Molecular Formula: C22H25ClFN2O9P
• Molecular Weight: 546.87 g/mol
• Exact Mass: 546.10
• IUPAC Name: [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1[C@@H](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)OC(n2ccc(=O)[nH]c2=O)[C@@]1(C)F
• InChI: InChI=1S/C22H25ClFN2O9P/c1-3-18(28)34-19-16(33-20(22(19,2)24)26-9-7-17(27)25-21(26)29)12-32-36(30)31-10-8-15(35-36)13-5-4-6-14(23)11-13/h4-7,9,11,15-16,19-20H,3,8,10,12H2,1-2H3,(H,25,27,29)/t15-,16+,19+,20?,22-,36+/m0/s1
• InChIKey: GQVKGOARWRUCOP-YLLSKMDTSA-N
• XLogP: 3.44
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.87
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate?

The IUPAC name of [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate (CID 59603059) is [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate.

What is the SMILES notation for [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate?

The canonical SMILES for [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate is CCC(=O)O[C@@H]1[C@@H](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)OC(n2ccc(=O)[nH]c2=O)[C@@]1(C)F.

What is the InChIKey of [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate?

The InChIKey is GQVKGOARWRUCOP-YLLSKMDTSA-N. The full InChI is InChI=1S/C22H25ClFN2O9P/c1-3-18(28)34-19-16(33-20(22(19,2)24)26-9-7-17(27)25-21(26)29)12-32-36(30)31-10-8-15(35-36)13-5-4-6-14(23)11-13/h4-7,9,11,15-16,19-20H,3,8,10,12H2,1-2H3,(H,25,27,29)/t15-,16+,19+,20?,22-,36+/m0/s1.

What are the key properties of [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate?

[(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate has a molecular weight of 546.87 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] propanoate is sourced from PubChem (CID 59603059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).