propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C23H30FN2O7PS — CID 158412289

About propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 158412289) has the molecular formula C23H30FN2O7PS and a molecular weight of 528.54 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 158412289
• Molecular Formula: C23H30FN2O7PS
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.15
• IUPAC Name: propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@H]1CC(C)(F)[C@H](n2ccc(=S)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C23H30FN2O7PS/c1-15(2)31-20(27)16(3)14-34(29,33-17-8-6-5-7-9-17)30-13-18-12-23(4,24)21(32-18)26-11-10-19(35)25-22(26)28/h5-11,15-16,18,21H,12-14H2,1-4H3,(H,25,28,35)/t16-,18+,21-,23?,34?/m1/s1
• InChIKey: DVCKHBVOFHTXIS-XEIDEREQSA-N
• XLogP: 4.80
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
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)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 158412289) is propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@H]1CC(C)(F)[C@H](n2ccc(=S)[nH]c2=O)O1)Oc1ccccc1.

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

The InChIKey is DVCKHBVOFHTXIS-XEIDEREQSA-N. The full InChI is InChI=1S/C23H30FN2O7PS/c1-15(2)31-20(27)16(3)14-34(29,33-17-8-6-5-7-9-17)30-13-18-12-23(4,24)21(32-18)26-11-10-19(35)25-22(26)28/h5-11,15-16,18,21H,12-14H2,1-4H3,(H,25,28,35)/t16-,18+,21-,23?,34?/m1/s1.

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

propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 528.54 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 158412289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).