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

C9H14FN2O13P3S — CID 10207286

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

[[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10207286) has the molecular formula C9H14FN2O13P3S and a molecular weight of 502.20 g/mol. Its IUPAC name is [[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 10207286
• Molecular Formula: C9H14FN2O13P3S
• Molecular Weight: 502.20 g/mol
• Exact Mass: 501.94
• IUPAC Name: [[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1[nH]c(=S)ccn1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C9H14FN2O13P3S/c10-6-4(3-22-27(18,19)25-28(20,21)24-26(15,16)17)23-8(7(6)13)12-2-1-5(29)11-9(12)14/h1-2,4,6-8,13H,3H2,(H,18,19)(H,20,21)(H,11,14,29)(H2,15,16,17)/t4-,6-,7-,8-/m0/s1
• InChIKey: PZGMDHLBNOIAHY-PSQAKQOGSA-N
• XLogP: -0.15
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.20
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'}

Frequently Asked Questions

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

The IUPAC name of [[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10207286) is [[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=S)ccn1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](F)[C@@H]1O.

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

The InChIKey is PZGMDHLBNOIAHY-PSQAKQOGSA-N. The full InChI is InChI=1S/C9H14FN2O13P3S/c10-6-4(3-22-27(18,19)25-28(20,21)24-26(15,16)17)23-8(7(6)13)12-2-1-5(29)11-9(12)14/h1-2,4,6-8,13H,3H2,(H,18,19)(H,20,21)(H,11,14,29)(H2,15,16,17)/t4-,6-,7-,8-/m0/s1.

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

[[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 502.20 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 [[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10207286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).