propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28F2N3O8PS — CID 122453824

About propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122453824) has the molecular formula C22H28F2N3O8PS and a molecular weight of 563.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122453824
• Molecular Formula: C22H28F2N3O8PS
• Molecular Weight: 563.52 g/mol
• Exact Mass: 563.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](F)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H28F2N3O8PS/c1-13(2)33-20(30)14(3)26-36(31,35-15-7-5-4-6-8-15)32-12-22(11-23)18(29)17(24)19(34-22)27-10-9-16(28)25-21(27)37/h4-10,13-14,17-19,29H,11-12H2,1-3H3,(H,26,31)(H,25,28,37)/t14-,17-,18?,19+,22+,36?/m0/s1
• InChIKey: HRHANRRRUCRFHC-OFNVMKELSA-N
• XLogP: 2.98
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122453824) is propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](F)C1O)Oc1ccccc1.

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

The InChIKey is HRHANRRRUCRFHC-OFNVMKELSA-N. The full InChI is InChI=1S/C22H28F2N3O8PS/c1-13(2)33-20(30)14(3)26-36(31,35-15-7-5-4-6-8-15)32-12-22(11-23)18(29)17(24)19(34-22)27-10-9-16(28)25-21(27)37/h4-10,13-14,17-19,29H,11-12H2,1-3H3,(H,26,31)(H,25,28,37)/t14-,17-,18?,19+,22+,36?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 563.52 g/mol, XLogP of 2.98, 11 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,4S,5R)-4-fluoro-2-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122453824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).