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

C21H25Cl2FN3O9P — CID 67442301

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

ethyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 67442301) has the molecular formula C21H25Cl2FN3O9P and a molecular weight of 584.32 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,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-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 67442301
• Molecular Formula: C21H25Cl2FN3O9P
• Molecular Weight: 584.32 g/mol
• Exact Mass: 583.07
• IUPAC Name: ethyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,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)c(Cl)c1
• InChI: InChI=1S/C21H25Cl2FN3O9P/c1-4-33-18(30)11(2)26-37(32,36-12-5-6-13(22)14(23)9-12)34-10-15-17(29)21(3,24)19(35-15)27-8-7-16(28)25-20(27)31/h5-9,11,15,17,19,29H,4,10H2,1-3H3,(H,26,32)(H,25,28,31)/t11-,15+,17+,19+,21+,37?/m0/s1
• InChIKey: QYZFNXGZSQGTEI-WDIQIBNZSA-N
• XLogP: 2.57
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.32
LogP ≤ 5	2.57
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-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,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-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 67442301) is ethyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,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-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,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-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,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)c(Cl)c1.

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

The InChIKey is QYZFNXGZSQGTEI-WDIQIBNZSA-N. The full InChI is InChI=1S/C21H25Cl2FN3O9P/c1-4-33-18(30)11(2)26-37(32,36-12-5-6-13(22)14(23)9-12)34-10-15-17(29)21(3,24)19(35-15)27-8-7-16(28)25-20(27)31/h5-9,11,15,17,19,29H,4,10H2,1-3H3,(H,26,32)(H,25,28,31)/t11-,15+,17+,19+,21+,37?/m0/s1.

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

ethyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 584.32 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 67442301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).