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

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 Å²
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'}

Related Compounds

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).