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

C14H17FN2O8 — CID 123551640

IUPAC[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate
SMILESCOC1(COC(C)=O)OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1F
InChIInChI=1S/C14H17FN2O8/c1-7(18)23-6-14(22-3)11(15)10(24-8(2)19)12(25-14)17-5-4-9(20)16-13(17)21/h4-5,10-12H,6H2,1-3H3,(H,16,20,21)
InChIKeyBQFNAQBJDXZLQY-UHFFFAOYSA-N
MW360.29 g/mol
LogP-0.76
Rot. Bonds5

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

[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate (PubChem CID 123551640) has the molecular formula C14H17FN2O8 and a molecular weight of 360.29 g/mol. Its IUPAC name is [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate
PubChem CID123551640
Molecular FormulaC14H17FN2O8
Molecular Weight360.29 g/mol
Exact Mass360.10
IUPAC Name[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate
SMILESCOC1(COC(C)=O)OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1F
InChIInChI=1S/C14H17FN2O8/c1-7(18)23-6-14(22-3)11(15)10(24-8(2)19)12(25-14)17-5-4-9(20)16-13(17)21/h4-5,10-12H,6H2,1-3H3,(H,16,20,21)
InChIKeyBQFNAQBJDXZLQY-UHFFFAOYSA-N
XLogP-0.76
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate (CID 123551640) is [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate is COC1(COC(C)=O)OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1F.
What is the InChIKey of [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is BQFNAQBJDXZLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O8/c1-7(18)23-6-14(22-3)11(15)10(24-8(2)19)12(25-14)17-5-4-9(20)16-13(17)21/h4-5,10-12H,6H2,1-3H3,(H,16,20,21).
What are the key properties of [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate?
[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 360.29 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 123551640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).