prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H27FN3O9P — CID 134224279

About prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134224279) has the molecular formula C22H27FN3O9P and a molecular weight of 527.44 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134224279
• Molecular Formula: C22H27FN3O9P
• Molecular Weight: 527.44 g/mol
• Exact Mass: 527.15
• IUPAC Name: prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](F)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H27FN3O9P/c1-4-10-32-21(29)14(3)25-36(31,35-15-8-6-5-7-9-15)33-12-16-18(27)17(23)20(34-16)26-11-13(2)19(28)24-22(26)30/h4-9,11,14,16-18,20,27H,1,10,12H2,2-3H3,(H,25,31)(H,24,28,30)/t14-,16-,17+,18-,20-,36?/m0/s1
• InChIKey: LAOTYYSYYAQILO-LIKAVCOOSA-N
• XLogP: 1.35
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134224279) is prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](F)[C@H]1O)Oc1ccccc1.

What is the InChIKey of prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LAOTYYSYYAQILO-LIKAVCOOSA-N. The full InChI is InChI=1S/C22H27FN3O9P/c1-4-10-32-21(29)14(3)25-36(31,35-15-8-6-5-7-9-15)33-12-16-18(27)17(23)20(34-16)26-11-13(2)19(28)24-22(26)30/h4-9,11,14,16-18,20,27H,1,10,12H2,2-3H3,(H,25,31)(H,24,28,30)/t14-,16-,17+,18-,20-,36?/m0/s1.

What are the key properties of prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 527.44 g/mol, XLogP of 1.35, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134224279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).