propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31FN3O9P — CID 144752926

About propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144752926) has the molecular formula C23H31FN3O9P and a molecular weight of 543.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144752926
• Molecular Formula: C23H31FN3O9P
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)CC[C@H](F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H31FN3O9P/c1-14(2)34-22(30)15(3)26-37(32,36-16-7-5-4-6-8-16)33-13-18-21(29)17(24)9-10-20(35-18)27-12-11-19(28)25-23(27)31/h4-8,11-12,14-15,17-18,20-21,29H,9-10,13H2,1-3H3,(H,26,32)(H,25,28,31)/t15-,17-,18+,20+,21-,37-/m0/s1
• InChIKey: SIGFTMPCHOUQGA-WYJHMNCPSA-N
• XLogP: 2.05
• 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	543.49
LogP ≤ 5	2.05
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 propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144752926) is propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)CC[C@H](F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SIGFTMPCHOUQGA-WYJHMNCPSA-N. The full InChI is InChI=1S/C23H31FN3O9P/c1-14(2)34-22(30)15(3)26-37(32,36-16-7-5-4-6-8-16)33-13-18-21(29)17(24)9-10-20(35-18)27-12-11-19(28)25-23(27)31/h4-8,11-12,14-15,17-18,20-21,29H,9-10,13H2,1-3H3,(H,26,32)(H,25,28,31)/t15-,17-,18+,20+,21-,37-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 543.49 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,7R)-7-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxepan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144752926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).