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

C21H23ClFN2O9P — CID 118096942

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

[(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate (PubChem CID 118096942) has the molecular formula C21H23ClFN2O9P and a molecular weight of 532.85 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate
• PubChem CID: 118096942
• Molecular Formula: C21H23ClFN2O9P
• Molecular Weight: 532.85 g/mol
• Exact Mass: 532.08
• IUPAC Name: [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](COP2(=O)OCCC(c3cccc(Cl)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
• InChI: InChI=1S/C21H23ClFN2O9P/c1-12(26)32-18-16(33-19(21(18,2)23)25-8-6-17(27)24-20(25)28)11-31-35(29)30-9-7-15(34-35)13-4-3-5-14(22)10-13/h3-6,8,10,15-16,18-19H,7,9,11H2,1-2H3,(H,24,27,28)/t15?,16-,18-,19-,21-,35?/m1/s1
• InChIKey: KPQNXMXVIWLSCX-DBTOJULVSA-N
• XLogP: 3.05
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.85
LogP ≤ 5	3.05
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,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate (CID 118096942) is [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate.

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

The canonical SMILES for [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](COP2(=O)OCCC(c3cccc(Cl)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F.

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

The InChIKey is KPQNXMXVIWLSCX-DBTOJULVSA-N. The full InChI is InChI=1S/C21H23ClFN2O9P/c1-12(26)32-18-16(33-19(21(18,2)23)25-8-6-17(27)24-20(25)28)11-31-35(29)30-9-7-15(34-35)13-4-3-5-14(22)10-13/h3-6,8,10,15-16,18-19H,7,9,11H2,1-2H3,(H,24,27,28)/t15?,16-,18-,19-,21-,35?/m1/s1.

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

[(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate has a molecular weight of 532.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 118096942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).