[[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H19FNO13P3 — CID 122543160

About [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543160) has the molecular formula C14H19FNO13P3 and a molecular weight of 521.22 g/mol. Its IUPAC name is [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543160
• Molecular Formula: C14H19FNO13P3
• Molecular Weight: 521.22 g/mol
• Exact Mass: 521.01
• IUPAC Name: [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC#Cc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1F
• InChI: InChI=1S/C14H19FNO13P3/c1-3-4-9-8(5-7(2)14(18)16-9)13-11(15)12(17)10(27-13)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,10-13,17H,6H2,1-2H3,(H,16,18)(H,22,23)(H,24,25)(H2,19,20,21)/t10-,11+,12?,13+/m1/s1
• InChIKey: SEVPYJHDDNDREE-GADZMNMWSA-N
• XLogP: 0.54
• TPSA: 222.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.22
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543160) is [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC#Cc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1F.

What is the InChIKey of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is SEVPYJHDDNDREE-GADZMNMWSA-N. The full InChI is InChI=1S/C14H19FNO13P3/c1-3-4-9-8(5-7(2)14(18)16-9)13-11(15)12(17)10(27-13)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,10-13,17H,6H2,1-2H3,(H,16,18)(H,22,23)(H,24,25)(H2,19,20,21)/t10-,11+,12?,13+/m1/s1.

What are the key properties of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 521.22 g/mol, XLogP of 0.54, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(5-methyl-6-oxo-2-prop-1-ynyl-1H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).