propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H27FN3O9P — CID 123174489

About propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123174489) has the molecular formula C22H27FN3O9P and a molecular weight of 527.44 g/mol. Its IUPAC name is propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123174489
• Molecular Formula: C22H27FN3O9P
• Molecular Weight: 527.44 g/mol
• Exact Mass: 527.15
• IUPAC Name: propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC12COC(C1)C(n1cc(F)c(=O)[nH]c1=O)O2)Oc1ccccc1
• InChI: InChI=1S/C22H27FN3O9P/c1-13(2)33-20(28)14(3)25-36(30,35-15-7-5-4-6-8-15)32-12-22-9-17(31-11-22)19(34-22)26-10-16(23)18(27)24-21(26)29/h4-8,10,13-14,17,19H,9,11-12H2,1-3H3,(H,25,30)(H,24,27,29)
• InChIKey: JZCARZUJEWOOBN-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	1.87
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 propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123174489) is propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC12COC(C1)C(n1cc(F)c(=O)[nH]c1=O)O2)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JZCARZUJEWOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN3O9P/c1-13(2)33-20(28)14(3)25-36(30,35-15-7-5-4-6-8-15)32-12-22-9-17(31-11-22)19(34-22)26-10-16(23)18(27)24-21(26)29/h4-8,10,13-14,17,19H,9,11-12H2,1-3H3,(H,25,30)(H,24,27,29).

What are the key properties of propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 527.44 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123174489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).