[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C19H19FN2O8 — CID 90254332

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@]1(C)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C19H19FN2O8/c1-11(23)29-18(2)15(26)19(20,10-28-14(25)12-6-4-3-5-7-12)30-16(18)22-9-8-13(24)21-17(22)27/h3-9,15-16,26H,10H2,1-2H3,(H,21,24,27)/t15-,16+,18+,19+/m0/s1
InChIKeyHGGLETIYVPICJL-QFHJOOASSA-N
MW422.37 g/mol
LogP0.27
Rot. Bonds5

About [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90254332) has the molecular formula C19H19FN2O8 and a molecular weight of 422.37 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID90254332
Molecular FormulaC19H19FN2O8
Molecular Weight422.37 g/mol
Exact Mass422.11
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@]1(C)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C19H19FN2O8/c1-11(23)29-18(2)15(26)19(20,10-28-14(25)12-6-4-3-5-7-12)30-16(18)22-9-8-13(24)21-17(22)27/h3-9,15-16,26H,10H2,1-2H3,(H,21,24,27)/t15-,16+,18+,19+/m0/s1
InChIKeyHGGLETIYVPICJL-QFHJOOASSA-N
XLogP0.27
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
CID 118594426
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
CID 137453942
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 129152237
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate
CID 90248174
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 175677936

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 90254332) is [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate is CC(=O)O[C@@]1(C)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is HGGLETIYVPICJL-QFHJOOASSA-N. The full InChI is InChI=1S/C19H19FN2O8/c1-11(23)29-18(2)15(26)19(20,10-28-14(25)12-6-4-3-5-7-12)30-16(18)22-9-8-13(24)21-17(22)27/h3-9,15-16,26H,10H2,1-2H3,(H,21,24,27)/t15-,16+,18+,19+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 422.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90254332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).