propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C22H29FN3O9PS — CID 118191433

About propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118191433) has the molecular formula C22H29FN3O9PS and a molecular weight of 561.53 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 118191433
• Molecular Formula: C22H29FN3O9PS
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.13
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CO[C@]1(COP(=S)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F
• InChI: InChI=1S/C22H29FN3O9PS/c1-13(2)33-20(29)14(3)25-36(37,35-15-8-6-5-7-9-15)32-12-22(31-4)18(23)17(28)19(34-22)26-11-10-16(27)24-21(26)30/h5-11,13-14,17-19,28H,12H2,1-4H3,(H,25,37)(H,24,27,30)/t14-,17-,18+,19-,22-,36?/m1/s1
• InChIKey: NWWKMOWYYLYEFJ-UQOFPENISA-N
• XLogP: 1.36
• TPSA: 150.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
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 (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 118191433) is propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CO[C@]1(COP(=S)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F.

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

The InChIKey is NWWKMOWYYLYEFJ-UQOFPENISA-N. The full InChI is InChI=1S/C22H29FN3O9PS/c1-13(2)33-20(29)14(3)25-36(37,35-15-8-6-5-7-9-15)32-12-22(31-4)18(23)17(28)19(34-22)26-11-10-16(27)24-21(26)30/h5-11,13-14,17-19,28H,12H2,1-4H3,(H,25,37)(H,24,27,30)/t14-,17-,18+,19-,22-,36?/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 561.53 g/mol, XLogP of 1.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118191433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).