3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

C9H11FN2O6 — CID 91149542

IUPAC3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
SMILESCC(CO)(C(=O)O)C(O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O6/c1-9(3-13,7(16)17)6(15)12-2-4(10)5(14)11-8(12)18/h2,6,13,15H,3H2,1H3,(H,16,17)(H,11,14,18)
InChIKeyHVZYCUOVQVKJSU-UHFFFAOYSA-N
MW262.19 g/mol
LogP-1.75
Rot. Bonds4

About 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid (PubChem CID 91149542) has the molecular formula C9H11FN2O6 and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
PubChem CID91149542
Molecular FormulaC9H11FN2O6
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
SMILESCC(CO)(C(=O)O)C(O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O6/c1-9(3-13,7(16)17)6(15)12-2-4(10)5(14)11-8(12)18/h2,6,13,15H,3H2,1H3,(H,16,17)(H,11,14,18)
InChIKeyHVZYCUOVQVKJSU-UHFFFAOYSA-N
XLogP-1.75
TPSA132.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid (CID 91149542) is 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid is CC(CO)(C(=O)O)C(O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid?
The InChIKey is HVZYCUOVQVKJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O6/c1-9(3-13,7(16)17)6(15)12-2-4(10)5(14)11-8(12)18/h2,6,13,15H,3H2,1H3,(H,16,17)(H,11,14,18).
What are the key properties of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid?
3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid has a molecular weight of 262.19 g/mol, XLogP of -1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid is sourced from PubChem (CID 91149542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).