[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C9H11F2N2O6PS — CID 171528820

IUPAC[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(=S)n([C@H]2CC[C@@](F)(COP(=O)(O)O)O2)cc1F
InChIInChI=1S/C9H11F2N2O6PS/c10-5-3-13(8(21)12-7(5)14)6-1-2-9(11,19-6)4-18-20(15,16)17/h3,6H,1-2,4H2,(H,12,14,21)(H2,15,16,17)/t6-,9+/m1/s1
InChIKeyHYQJKHYQUSHBJW-MUWHJKNJSA-N
MW344.23 g/mol
LogP1.13
Rot. Bonds4

About [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 171528820) has the molecular formula C9H11F2N2O6PS and a molecular weight of 344.23 g/mol. Its IUPAC name is [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID171528820
Molecular FormulaC9H11F2N2O6PS
Molecular Weight344.23 g/mol
Exact Mass344.00
IUPAC Name[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(=S)n([C@H]2CC[C@@](F)(COP(=O)(O)O)O2)cc1F
InChIInChI=1S/C9H11F2N2O6PS/c10-5-3-13(8(21)12-7(5)14)6-1-2-9(11,19-6)4-18-20(15,16)17/h3,6H,1-2,4H2,(H,12,14,21)(H2,15,16,17)/t6-,9+/m1/s1
InChIKeyHYQJKHYQUSHBJW-MUWHJKNJSA-N
XLogP1.13
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
CID 153341987
[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 164882388
CID 171528701
CID 171528701
[(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 159794927
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 161025528
[[(3R,4S,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174003592
[[(2R,4S,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453572
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 168886330
5-fluoro-1-[(5S)-5-hydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;trihydroxy(hydroxymethoxy)phosphanium
CID 171529062
[[(2S,5R)-4-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449661
[[(1R,3R,4R,7S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125326
[[(2S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129280932

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 171528820) is [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]c(=S)n([C@H]2CC[C@@](F)(COP(=O)(O)O)O2)cc1F.
What is the InChIKey of [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is HYQJKHYQUSHBJW-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H11F2N2O6PS/c10-5-3-13(8(21)12-7(5)14)6-1-2-9(11,19-6)4-18-20(15,16)17/h3,6H,1-2,4H2,(H,12,14,21)(H2,15,16,17)/t6-,9+/m1/s1.
What are the key properties of [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 344.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 171528820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).