[[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H14FN2O13P3S — CID 123820379

About [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123820379) has the molecular formula C11H14FN2O13P3S and a molecular weight of 526.22 g/mol. Its IUPAC name is [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123820379
• Molecular Formula: C11H14FN2O13P3S
• Molecular Weight: 526.22 g/mol
• Exact Mass: 525.94
• IUPAC Name: [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(F)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1ccc(=S)[nH]c1=O
• InChI: InChI=1S/C11H14FN2O13P3S/c1-2-11(12)8(15)6(25-9(11)14-4-3-7(31)13-10(14)16)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,3-4,6,8-9,15H,5H2,(H,20,21)(H,22,23)(H,13,16,31)(H2,17,18,19)
• InChIKey: JFJCJRKYQCEIOK-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.22
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123820379) is [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(F)C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1ccc(=S)[nH]c1=O.

What is the InChIKey of [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JFJCJRKYQCEIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN2O13P3S/c1-2-11(12)8(15)6(25-9(11)14-4-3-7(31)13-10(14)16)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,3-4,6,8-9,15H,5H2,(H,20,21)(H,22,23)(H,13,16,31)(H2,17,18,19).

What are the key properties of [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 526.22 g/mol, XLogP of -0.15, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-ethynyl-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123820379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).