[[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C₉H₁₃F₂N₂O₁₃P₃ — CID 122543139

About [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543139) has the molecular formula C₉H₁₃F₂N₂O₁₃P₃ and a molecular weight of 488.12 g/mol. Its IUPAC name is [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543139
• Molecular Formula: C₉H₁₃F₂N₂O₁₃P₃
• Molecular Weight: 488.12 g/mol
• Exact Mass: 487.96
• IUPAC Name: [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ncc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2F)c(F)[nH]1
• InChI: InChI=1S/C9H13F2N2O13P3/c10-5-6(14)4(24-7(5)3-1-12-9(15)13-8(3)11)2-23-28(19,20)26-29(21,22)25-27(16,17)18/h1,4-7,14H,2H2,(H,19,20)(H,21,22)(H,12,13,15)(H2,16,17,18)/t4-,5+,6?,7+/m1/s1
• InChIKey: YASUDAPEUGCQQJ-SRFQBUKOSA-N
• XLogP: -0.61
• TPSA: 235.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.12
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543139) is [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ncc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2F)c(F)[nH]1.

What is the InChIKey of [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is YASUDAPEUGCQQJ-SRFQBUKOSA-N. The full InChI is InChI=1S/C9H13F2N2O13P3/c10-5-6(14)4(24-7(5)3-1-12-9(15)13-8(3)11)2-23-28(19,20)26-29(21,22)25-27(16,17)18/h1,4-7,14H,2H2,(H,19,20)(H,21,22)(H,12,13,15)(H2,16,17,18)/t4-,5+,6?,7+/m1/s1.

What are the key properties of [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 488.12 g/mol, XLogP of -0.61, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122543139 — identifiers, structure, computed properties (public domain)

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