[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C22H23ClF3N2O9P — CID 126525424

About [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 126525424) has the molecular formula C22H23ClF3N2O9P and a molecular weight of 582.85 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 126525424
• Molecular Formula: C22H23ClF3N2O9P
• Molecular Weight: 582.85 g/mol
• Exact Mass: 582.08
• IUPAC Name: [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
• SMILES: NC(=O)C1=CN([C@@H]2OC(COP3(=O)OCCC(c4cccc(Cl)c4)O3)[C@@H](OC(=O)C(F)(F)F)[C@H]2O)CC=C1
• InChI: InChI=1S/C22H23ClF3N2O9P/c23-14-5-1-3-12(9-14)15-6-8-33-38(32,37-15)34-11-16-18(36-21(31)22(24,25)26)17(29)20(35-16)28-7-2-4-13(10-28)19(27)30/h1-5,9-10,15-18,20,29H,6-8,11H2,(H2,27,30)/t15?,16?,17-,18-,20-,38?/m1/s1
• InChIKey: JAONZAJNVFBCRZ-BCKBZVNHSA-N
• XLogP: 2.74
• TPSA: 146.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
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 [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 126525424) is [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is NC(=O)C1=CN([C@@H]2OC(COP3(=O)OCCC(c4cccc(Cl)c4)O3)[C@@H](OC(=O)C(F)(F)F)[C@H]2O)CC=C1.

What is the InChIKey of [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is JAONZAJNVFBCRZ-BCKBZVNHSA-N. The full InChI is InChI=1S/C22H23ClF3N2O9P/c23-14-5-1-3-12(9-14)15-6-8-33-38(32,37-15)34-11-16-18(36-21(31)22(24,25)26)17(29)20(35-16)28-7-2-4-13(10-28)19(27)30/h1-5,9-10,15-18,20,29H,6-8,11H2,(H2,27,30)/t15?,16?,17-,18-,20-,38?/m1/s1.

What are the key properties of [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?

[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 582.85 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 126525424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).