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

C22H29FN3O7PS — CID 166116524

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

propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166116524) has the molecular formula C22H29FN3O7PS and a molecular weight of 529.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166116524
• Molecular Formula: C22H29FN3O7PS
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-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@@H]1CC(C)(F)[C@H](n2ccc(=O)[nH]c2=S)O1)Oc1ccccc1
• InChI: InChI=1S/C22H29FN3O7PS/c1-14(2)31-19(28)15(3)25-34(29,33-16-8-6-5-7-9-16)30-13-17-12-22(4,23)20(32-17)26-11-10-18(27)24-21(26)35/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,25,29)(H,24,27,35)/t15-,17-,20+,22?,34?/m0/s1
• InChIKey: NZDUMXLCLIRPFL-RPTVKPJTSA-N
• XLogP: 4.05
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	4.05
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-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166116524) is propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-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-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-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@@H]1CC(C)(F)[C@H](n2ccc(=O)[nH]c2=S)O1)Oc1ccccc1.

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

The InChIKey is NZDUMXLCLIRPFL-RPTVKPJTSA-N. The full InChI is InChI=1S/C22H29FN3O7PS/c1-14(2)31-19(28)15(3)25-34(29,33-16-8-6-5-7-9-16)30-13-17-12-22(4,23)20(32-17)26-11-10-18(27)24-21(26)35/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,25,29)(H,24,27,35)/t15-,17-,20+,22?,34?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 529.53 g/mol, XLogP of 4.05, 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-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166116524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).