propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28F2N3O10P — CID 130425753

About propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130425753) has the molecular formula C22H28F2N3O10P and a molecular weight of 563.45 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130425753
• Molecular Formula: C22H28F2N3O10P
• Molecular Weight: 563.45 g/mol
• Exact Mass: 563.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@](O)(CF)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H28F2N3O10P/c1-12(2)35-19(30)13(3)26-38(33,37-14-7-5-4-6-8-14)34-10-16-17(28)22(32,11-23)20(36-16)27-9-15(24)18(29)25-21(27)31/h4-9,12-13,16-17,20,28,32H,10-11H2,1-3H3,(H,26,33)(H,25,29,31)/t13-,16+,17?,20+,22+,38?/m0/s1
• InChIKey: QOLAEEYAKDBBOK-BUKWDTRDSA-N
• XLogP: 0.77
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 130425753) is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@](O)(CF)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QOLAEEYAKDBBOK-BUKWDTRDSA-N. The full InChI is InChI=1S/C22H28F2N3O10P/c1-12(2)35-19(30)13(3)26-38(33,37-14-7-5-4-6-8-14)34-10-16-17(28)22(32,11-23)20(36-16)27-9-15(24)18(29)25-21(27)31/h4-9,12-13,16-17,20,28,32H,10-11H2,1-3H3,(H,26,33)(H,25,29,31)/t13-,16+,17?,20+,22+,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 563.45 g/mol, XLogP of 0.77, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130425753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).