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

C10H14F3N2O13P3S — CID 122453813

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

[[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122453813) has the molecular formula C10H14F3N2O13P3S and a molecular weight of 552.21 g/mol. Its IUPAC name is [[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122453813
• Molecular Formula: C10H14F3N2O13P3S
• Molecular Weight: 552.21 g/mol
• Exact Mass: 551.94
• IUPAC Name: [[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@]2(F)CF)c(=S)[nH]1
• InChI: InChI=1S/C10H14F3N2O13P3S/c11-3-9(12)6(17)10(13,26-7(9)15-2-1-5(16)14-8(15)32)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6-7,17H,3-4H2,(H,21,22)(H,23,24)(H,14,16,32)(H2,18,19,20)/t6?,7-,9-,10-/m1/s1
• InChIKey: HLRXLQHWKXRYHG-SQEFBNQBSA-N
• XLogP: 0.48
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.21
LogP ≤ 5	0.48
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,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122453813) is [[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@]2(F)CF)c(=S)[nH]1.

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

The InChIKey is HLRXLQHWKXRYHG-SQEFBNQBSA-N. The full InChI is InChI=1S/C10H14F3N2O13P3S/c11-3-9(12)6(17)10(13,26-7(9)15-2-1-5(16)14-8(15)32)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6-7,17H,3-4H2,(H,21,22)(H,23,24)(H,14,16,32)(H2,18,19,20)/t6?,7-,9-,10-/m1/s1.

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

[[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 552.21 g/mol, XLogP of 0.48, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122453813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).