ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C21H27FN3O9P — CID 118199101

About ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 118199101) has the molecular formula C21H27FN3O9P and a molecular weight of 515.43 g/mol. Its IUPAC name is ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 118199101
• Molecular Formula: C21H27FN3O9P
• Molecular Weight: 515.43 g/mol
• Exact Mass: 515.15
• IUPAC Name: ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O)Oc1ccccc1
• InChI: InChI=1S/C21H27FN3O9P/c1-4-31-19(28)21(2,3)24-35(30,34-13-8-6-5-7-9-13)32-12-16-15(26)10-17(33-16)25-11-14(22)18(27)23-20(25)29/h5-9,11,15-17,26H,4,10,12H2,1-3H3,(H,24,30)(H,23,27,29)/t15?,16-,17-,35?/m1/s1
• InChIKey: WRFGLUBSIIZGQU-IJCGDYTKSA-N
• XLogP: 1.46
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	1.46
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 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 118199101) is ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O)Oc1ccccc1.

What is the InChIKey of ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The InChIKey is WRFGLUBSIIZGQU-IJCGDYTKSA-N. The full InChI is InChI=1S/C21H27FN3O9P/c1-4-31-19(28)21(2,3)24-35(30,34-13-8-6-5-7-9-13)32-12-16-15(26)10-17(33-16)25-11-14(22)18(27)23-20(25)29/h5-9,11,15-17,26H,4,10,12H2,1-3H3,(H,24,30)(H,23,27,29)/t15?,16-,17-,35?/m1/s1.

What are the key properties of ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 515.43 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 118199101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).