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

C21H27FN3O7PS — CID 144807276

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

propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144807276) has the molecular formula C21H27FN3O7PS and a molecular weight of 515.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144807276
• Molecular Formula: C21H27FN3O7PS
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1CC(F)[C@H](n2ccc(=S)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C21H27FN3O7PS/c1-13(2)30-20(26)14(3)24-33(28,32-15-7-5-4-6-8-15)29-12-16-11-17(22)19(31-16)25-10-9-18(34)23-21(25)27/h4-10,13-14,16-17,19H,11-12H2,1-3H3,(H,24,28)(H,23,27,34)/t14-,16-,17?,19+,33?/m0/s1
• InChIKey: NRUHIUQTAQFBBT-WROLPTHOSA-N
• XLogP: 3.66
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144807276) is propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1CC(F)[C@H](n2ccc(=S)[nH]c2=O)O1)Oc1ccccc1.

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

The InChIKey is NRUHIUQTAQFBBT-WROLPTHOSA-N. The full InChI is InChI=1S/C21H27FN3O7PS/c1-13(2)30-20(26)14(3)24-33(28,32-15-7-5-4-6-8-15)29-12-16-11-17(22)19(31-16)25-10-9-18(34)23-21(25)27/h4-10,13-14,16-17,19H,11-12H2,1-3H3,(H,24,28)(H,23,27,34)/t14-,16-,17?,19+,33?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 515.50 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144807276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).