[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate

C14H17FN2O6S — CID 123419019

IUPAC[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc(=S)[nH]c2=O)C(C)(F)C1OC(C)=O
InChIInChI=1S/C14H17FN2O6S/c1-7(18)21-6-9-11(22-8(2)19)14(3,15)12(23-9)17-5-4-10(24)16-13(17)20/h4-5,9,11-12H,6H2,1-3H3,(H,16,20,24)
InChIKeyMDSRZDQWCUNIJT-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.03
Rot. Bonds4

About [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate

[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 123419019) has the molecular formula C14H17FN2O6S and a molecular weight of 360.36 g/mol. Its IUPAC name is [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID123419019
Molecular FormulaC14H17FN2O6S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc(=S)[nH]c2=O)C(C)(F)C1OC(C)=O
InChIInChI=1S/C14H17FN2O6S/c1-7(18)21-6-9-11(22-8(2)19)14(3,15)12(23-9)17-5-4-10(24)16-13(17)20/h4-5,9,11-12H,6H2,1-3H3,(H,16,20,24)
InChIKeyMDSRZDQWCUNIJT-UHFFFAOYSA-N
XLogP1.03
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
CID 145071286
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-methylpropanoate
CID 172874314
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-oxopentanoate
CID 90965753
1-[(2R,4S,5R)-3-fluoro-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449962
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
CID 118221440
[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
CID 91168214
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 140638942
[(2R,3R,4R,5R)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate
CID 118096942
[(2R,3R,4R,5R)-2-[[6-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-3-yl] acetate
CID 126628454
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 123419019) is [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2ccc(=S)[nH]c2=O)C(C)(F)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is MDSRZDQWCUNIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O6S/c1-7(18)21-6-9-11(22-8(2)19)14(3,15)12(23-9)17-5-4-10(24)16-13(17)20/h4-5,9,11-12H,6H2,1-3H3,(H,16,20,24).
What are the key properties of [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 360.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 123419019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).