[[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H13F2N2O13P3S — CID 122449792

About [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122449792) has the molecular formula C11H13F2N2O13P3S and a molecular weight of 544.21 g/mol. Its IUPAC name is [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122449792
• Molecular Formula: C11H13F2N2O13P3S
• Molecular Weight: 544.21 g/mol
• Exact Mass: 543.93
• IUPAC Name: [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(O)[C@@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=O)[nH]c1=S
• InChI: InChI=1S/C11H13F2N2O13P3S/c1-2-11(17)7(13)6(26-9(11)15-3-5(12)8(16)14-10(15)32)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3,6-7,9,17H,4H2,(H,21,22)(H,23,24)(H,14,16,32)(H2,18,19,20)/t6-,7+,9-,11?/m1/s1
• InChIKey: ASLZXFHJUVOVFW-XNODMDPTSA-N
• XLogP: -0.01
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.21
LogP ≤ 5	-0.01
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 [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122449792) is [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(O)[C@@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=O)[nH]c1=S.

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

The InChIKey is ASLZXFHJUVOVFW-XNODMDPTSA-N. The full InChI is InChI=1S/C11H13F2N2O13P3S/c1-2-11(17)7(13)6(26-9(11)15-3-5(12)8(16)14-10(15)32)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3,6-7,9,17H,4H2,(H,21,22)(H,23,24)(H,14,16,32)(H2,18,19,20)/t6-,7+,9-,11?/m1/s1.

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

[[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 544.21 g/mol, XLogP of -0.01, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122449792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).