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

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

[[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543200) has the molecular formula C13H17FNO14P3 and a molecular weight of 523.19 g/mol. Its IUPAC name is [[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	122543200
Molecular Formula	C13H17FNO14P3
Molecular Weight	523.19 g/mol
Exact Mass	522.98
IUPAC Name	[[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	C#Cc1[nH]c(=O)cc(F)c1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1OC
InChI	InChI=1S/C13H17FNO14P3/c1-3-7-10(6(14)4-9(16)15-7)12-13(25-2)11(17)8(27-12)5-26-31(21,22)29-32(23,24)28-30(18,19)20/h1,4,8,11-13,17H,5H2,2H3,(H,15,16)(H,21,22)(H,23,24)(H2,18,19,20)/t8-,11?,12+,13+/m1/s1
InChIKey	NTCNTCUYMNLKML-VBIHNSJLSA-N
XLogP	-0.35
TPSA	231.37 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.19
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543200) is [[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#Cc1[nH]c(=O)cc(F)c1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1OC.

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

The InChIKey is NTCNTCUYMNLKML-VBIHNSJLSA-N. The full InChI is InChI=1S/C13H17FNO14P3/c1-3-7-10(6(14)4-9(16)15-7)12-13(25-2)11(17)8(27-12)5-26-31(21,22)29-32(23,24)28-30(18,19)20/h1,4,8,11-13,17H,5H2,2H3,(H,15,16)(H,21,22)(H,23,24)(H2,18,19,20)/t8-,11?,12+,13+/m1/s1.

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

[[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.19 g/mol, XLogP of -0.35, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).