ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C21H26ClFN3O9P — CID 25095536

About ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 25095536) has the molecular formula C21H26ClFN3O9P and a molecular weight of 549.88 g/mol. Its IUPAC name is ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 25095536
• Molecular Formula: C21H26ClFN3O9P
• Molecular Weight: 549.88 g/mol
• Exact Mass: 549.11
• IUPAC Name: ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C21H26ClFN3O9P/c1-4-32-18(29)12(2)25-36(31,35-14-7-5-13(22)6-8-14)33-11-15-17(28)21(3,23)19(34-15)26-10-9-16(27)24-20(26)30/h5-10,12,15,17,19,28H,4,11H2,1-3H3,(H,25,31)(H,24,27,30)/t12-,15+,17+,19+,21?,36?/m0/s1
• InChIKey: ZHAIERLVQHLCRV-LITZEPCDSA-N
• XLogP: 1.92
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.88
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
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 ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 25095536) is ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@@H]1O)Oc1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is ZHAIERLVQHLCRV-LITZEPCDSA-N. The full InChI is InChI=1S/C21H26ClFN3O9P/c1-4-32-18(29)12(2)25-36(31,35-14-7-5-13(22)6-8-14)33-11-15-17(28)21(3,23)19(34-15)26-10-9-16(27)24-20(26)30/h5-10,12,15,17,19,28H,4,11H2,1-3H3,(H,25,31)(H,24,27,30)/t12-,15+,17+,19+,21?,36?/m0/s1.

What are the key properties of ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 549.88 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 25095536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).