[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate

C12H15FN2O6 — CID 123750078

IUPAC[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OCC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C12H15FN2O6/c1-6(17)20-5-7-2-10(21-9(7)4-16)15-3-8(13)11(18)14-12(15)19/h3,7,9-10,16H,2,4-5H2,1H3,(H,14,18,19)
InChIKeyDRKMTMDWQFYUCZ-UHFFFAOYSA-N
MW302.26 g/mol
LogP-0.87
Rot. Bonds4

About [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate (PubChem CID 123750078) has the molecular formula C12H15FN2O6 and a molecular weight of 302.26 g/mol. Its IUPAC name is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
PubChem CID123750078
Molecular FormulaC12H15FN2O6
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OCC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C12H15FN2O6/c1-6(17)20-5-7-2-10(21-9(7)4-16)15-3-8(13)11(18)14-12(15)19/h3,7,9-10,16H,2,4-5H2,1H3,(H,14,18,19)
InChIKeyDRKMTMDWQFYUCZ-UHFFFAOYSA-N
XLogP-0.87
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-methoxyborinic acid
CID 71494515
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
[(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70347536
[(2R,3S,5R)-5-[5-(bromomethyl)-2,4-dioxopyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 15614057
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 70544725
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789

Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The IUPAC name of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate (CID 123750078) is [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate.
What is the SMILES notation for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The canonical SMILES for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate is CC(=O)OCC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO.
What is the InChIKey of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The InChIKey is DRKMTMDWQFYUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O6/c1-6(17)20-5-7-2-10(21-9(7)4-16)15-3-8(13)11(18)14-12(15)19/h3,7,9-10,16H,2,4-5H2,1H3,(H,14,18,19).
What are the key properties of [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate has a molecular weight of 302.26 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate is sourced from PubChem (CID 123750078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).