[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C10H14FN2O8PS — CID 161025528

IUPAC[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1cn([C@@H]2O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
InChIInChI=1S/C10H14FN2O8PS/c1-4-2-13(9(23)12-7(4)16)8-5(14)6(15)10(11,21-8)3-20-22(17,18)19/h2,5-6,8,14-15H,3H2,1H3,(H,12,16,23)(H2,17,18,19)/t5-,6+,8-,10-/m1/s1
InChIKeyQIYAQBUDYAAXMB-TWOTXZKJSA-N
MW372.27 g/mol
LogP-0.76
Rot. Bonds4

About [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 161025528) has the molecular formula C10H14FN2O8PS and a molecular weight of 372.27 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID161025528
Molecular FormulaC10H14FN2O8PS
Molecular Weight372.27 g/mol
Exact Mass372.02
IUPAC Name[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1cn([C@@H]2O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
InChIInChI=1S/C10H14FN2O8PS/c1-4-2-13(9(23)12-7(4)16)8-5(14)6(15)10(11,21-8)3-20-22(17,18)19/h2,5-6,8,14-15H,3H2,1H3,(H,12,16,23)(H2,17,18,19)/t5-,6+,8-,10-/m1/s1
InChIKeyQIYAQBUDYAAXMB-TWOTXZKJSA-N
XLogP-0.76
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

[[(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
[(3R,5S)-4-fluoro-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 145106020
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 163779643
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130406070
5-chloro-1-[(2R,3R,4S,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804017
[(2R,5R)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 171528820
[[(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
[[(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,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
CID 159323685
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 174066446
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 90180791

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is Cc1cn([C@@H]2O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O.
What is the InChIKey of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is QIYAQBUDYAAXMB-TWOTXZKJSA-N. The full InChI is InChI=1S/C10H14FN2O8PS/c1-4-2-13(9(23)12-7(4)16)8-5(14)6(15)10(11,21-8)3-20-22(17,18)19/h2,5-6,8,14-15H,3H2,1H3,(H,12,16,23)(H2,17,18,19)/t5-,6+,8-,10-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 372.27 g/mol, XLogP of -0.76, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 161025528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).