[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate

C15H19FN2O7 — CID 137453942

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
SMILESCC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19FN2O7/c1-5-15(16)11(23-8(2)19)14(4,24-9(3)20)12(25-15)18-7-6-10(21)17-13(18)22/h6-7,11-12H,5H2,1-4H3,(H,17,21,22)/t11-,12+,14+,15+/m0/s1
InChIKeyULJAZIBCTZNTKJ-CTHBEMJXSA-N
MW358.32 g/mol
LogP0.39
Rot. Bonds4

About [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate (PubChem CID 137453942) has the molecular formula C15H19FN2O7 and a molecular weight of 358.32 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
PubChem CID137453942
Molecular FormulaC15H19FN2O7
Molecular Weight358.32 g/mol
Exact Mass358.12
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
SMILESCC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19FN2O7/c1-5-15(16)11(23-8(2)19)14(4,24-9(3)20)12(25-15)18-7-6-10(21)17-13(18)22/h6-7,11-12H,5H2,1-4H3,(H,17,21,22)/t11-,12+,14+,15+/m0/s1
InChIKeyULJAZIBCTZNTKJ-CTHBEMJXSA-N
XLogP0.39
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
CID 118594426
1-[(2R,3R,4S,5S)-5-ethyl-5-fluoro-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 163548006
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862
[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate
CID 90251511
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
[(2R,3R,4R,5R)-2-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] hydrogen carbonate
CID 154003416
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate (CID 137453942) is [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate is CC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate?
The InChIKey is ULJAZIBCTZNTKJ-CTHBEMJXSA-N. The full InChI is InChI=1S/C15H19FN2O7/c1-5-15(16)11(23-8(2)19)14(4,24-9(3)20)12(25-15)18-7-6-10(21)17-13(18)22/h6-7,11-12H,5H2,1-4H3,(H,17,21,22)/t11-,12+,14+,15+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate has a molecular weight of 358.32 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 137453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).