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

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

[[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543180) has the molecular formula C10H16FN2O14P3 and a molecular weight of 500.16 g/mol. Its IUPAC name is [[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	122543180
Molecular Formula	C10H16FN2O14P3
Molecular Weight	500.16 g/mol
Exact Mass	499.98
IUPAC Name	[[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnc(=O)[nH]c1F
InChI	InChI=1S/C10H16FN2O14P3/c1-23-8-6(14)5(25-7(8)4-2-12-10(15)13-9(4)11)3-24-29(19,20)27-30(21,22)26-28(16,17)18/h2,5-8,14H,3H2,1H3,(H,19,20)(H,21,22)(H,12,13,15)(H2,16,17,18)/t5-,6?,7+,8+/m1/s1
InChIKey	DQFTXOYTHPFTPY-BJLRKGDGSA-N
XLogP	-0.93
TPSA	244.26 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.16
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543180) is [[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnc(=O)[nH]c1F.

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

The InChIKey is DQFTXOYTHPFTPY-BJLRKGDGSA-N. The full InChI is InChI=1S/C10H16FN2O14P3/c1-23-8-6(14)5(25-7(8)4-2-12-10(15)13-9(4)11)3-24-29(19,20)27-30(21,22)26-28(16,17)18/h2,5-8,14H,3H2,1H3,(H,19,20)(H,21,22)(H,12,13,15)(H2,16,17,18)/t5-,6?,7+,8+/m1/s1.

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

[[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 500.16 g/mol, XLogP of -0.93, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).