[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate

C13H17FN2O6S — CID 10337789

IUPAC[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
SMILESCSCOC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C13H17FN2O6S/c1-7(17)21-9-3-11(22-10(9)5-20-6-23-2)16-4-8(14)12(18)15-13(16)19/h4,9-11H,3,5-6H2,1-2H3,(H,15,18,19)/t9-,10+,11+/m0/s1
InChIKeyNILKZMOSDRZVEA-HBNTYKKESA-N
MW348.35 g/mol
LogP0.23
Rot. Bonds6

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 10337789) has the molecular formula C13H17FN2O6S and a molecular weight of 348.35 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID10337789
Molecular FormulaC13H17FN2O6S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
SMILESCSCOC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C13H17FN2O6S/c1-7(17)21-9-3-11(22-10(9)5-20-6-23-2)16-4-8(14)12(18)15-13(16)19/h4,9-11H,3,5-6H2,1-2H3,(H,15,18,19)/t9-,10+,11+/m0/s1
InChIKeyNILKZMOSDRZVEA-HBNTYKKESA-N
XLogP0.23
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 123229798
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71021999
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
CID 162744337
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate (CID 10337789) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate is CSCOC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is NILKZMOSDRZVEA-HBNTYKKESA-N. The full InChI is InChI=1S/C13H17FN2O6S/c1-7(17)21-9-3-11(22-10(9)5-20-6-23-2)16-4-8(14)12(18)15-13(16)19/h4,9-11H,3,5-6H2,1-2H3,(H,15,18,19)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate?
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 348.35 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 10337789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).