[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate

C9H12ClFN2O9P2S — CID 153341987

IUPAC[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=S)n([C@H]2CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O2)cc1Cl
InChIInChI=1S/C9H12ClFN2O9P2S/c10-5-3-13(8(25)12-7(5)14)6-1-2-9(11,21-6)4-20-24(18,19)22-23(15,16)17/h3,6H,1-2,4H2,(H,18,19)(H,12,14,25)(H2,15,16,17)/t6-,9+/m1/s1
InChIKeyRTBWVYGAELXKDY-MUWHJKNJSA-N
MW440.67 g/mol
LogP1.76
Rot. Bonds6

About [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 153341987) has the molecular formula C9H12ClFN2O9P2S and a molecular weight of 440.67 g/mol. Its IUPAC name is [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID153341987
Molecular FormulaC9H12ClFN2O9P2S
Molecular Weight440.67 g/mol
Exact Mass439.94
IUPAC Name[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=S)n([C@H]2CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O2)cc1Cl
InChIInChI=1S/C9H12ClFN2O9P2S/c10-5-3-13(8(25)12-7(5)14)6-1-2-9(11,21-6)4-20-24(18,19)22-23(15,16)17/h3,6H,1-2,4H2,(H,18,19)(H,12,14,25)(H2,15,16,17)/t6-,9+/m1/s1
InChIKeyRTBWVYGAELXKDY-MUWHJKNJSA-N
XLogP1.76
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-2-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 171528820
[[(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
[(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 157405772
[(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
[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
[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 164882388
[[(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
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174066454
[[(2S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453580
[[(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,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453813

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate (CID 153341987) is [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1[nH]c(=S)n([C@H]2CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O2)cc1Cl.
What is the InChIKey of [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is RTBWVYGAELXKDY-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H12ClFN2O9P2S/c10-5-3-13(8(25)12-7(5)14)6-1-2-9(11,21-6)4-20-24(18,19)22-23(15,16)17/h3,6H,1-2,4H2,(H,18,19)(H,12,14,25)(H2,15,16,17)/t6-,9+/m1/s1.
What are the key properties of [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 440.67 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 153341987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).