[(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate

C23H28ClFN3O8P — CID 126628454

About [(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate (PubChem CID 126628454) has the molecular formula C23H28ClFN3O8P and a molecular weight of 559.92 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-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-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate
• PubChem CID: 126628454
• Molecular Formula: C23H28ClFN3O8P
• Molecular Weight: 559.92 g/mol
• Exact Mass: 559.13
• IUPAC Name: [(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-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)NCC(C)(C)C(c3cccc(Cl)c3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
• InChI: InChI=1S/C23H28ClFN3O8P/c1-13(29)34-19-16(35-20(23(19,4)25)28-9-8-17(30)27-21(28)31)11-33-37(32)26-12-22(2,3)18(36-37)14-6-5-7-15(24)10-14/h5-10,16,18-20H,11-12H2,1-4H3,(H,26,32)(H,27,30,31)/t16-,18?,19-,20-,23-,37?/m1/s1
• InChIKey: HRPCOOLJYDXVHS-BULIWQTKSA-N
• XLogP: 3.26
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.92
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-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-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate (CID 126628454) is [(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-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-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-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-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-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)NCC(C)(C)C(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-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate?

The InChIKey is HRPCOOLJYDXVHS-BULIWQTKSA-N. The full InChI is InChI=1S/C23H28ClFN3O8P/c1-13(29)34-19-16(35-20(23(19,4)25)28-9-8-17(30)27-21(28)31)11-33-37(32)26-12-22(2,3)18(36-37)14-6-5-7-15(24)10-14/h5-10,16,18-20H,11-12H2,1-4H3,(H,26,32)(H,27,30,31)/t16-,18?,19-,20-,23-,37?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate?

[(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate has a molecular weight of 559.92 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 126628454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).