ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C20H22ClFN3O9P — CID 129046236

About ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 129046236) has the molecular formula C20H22ClFN3O9P and a molecular weight of 533.83 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 129046236
• Molecular Formula: C20H22ClFN3O9P
• Molecular Weight: 533.83 g/mol
• Exact Mass: 533.08
• IUPAC Name: ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@](F)(Cl)[C@@]12O
• InChI: InChI=1S/C20H22ClFN3O9P/c1-3-31-16(27)11(2)24-35(30,33-12-7-5-4-6-8-12)34-15-14-19(15,29)20(21,22)17(32-14)25-10-9-13(26)23-18(25)28/h4-11,14-15,17,29H,3H2,1-2H3,(H,24,30)(H,23,26,28)/t11-,14+,15?,17+,19-,20-,35?/m0/s1
• InChIKey: OAPIUJUGPPOOTG-DNDALDGOSA-N
• XLogP: 1.20
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.83
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 129046236) is ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@](F)(Cl)[C@@]12O.

What is the InChIKey of ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OAPIUJUGPPOOTG-DNDALDGOSA-N. The full InChI is InChI=1S/C20H22ClFN3O9P/c1-3-31-16(27)11(2)24-35(30,33-12-7-5-4-6-8-12)34-15-14-19(15,29)20(21,22)17(32-14)25-10-9-13(26)23-18(25)28/h4-11,14-15,17,29H,3H2,1-2H3,(H,24,30)(H,23,26,28)/t11-,14+,15?,17+,19-,20-,35?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 533.83 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(1R,3R,4S,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129046236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).