[(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate

C13H17FN2O7 — CID 90136219

IUPAC[(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate
SMILESCO[C@H](COC(C)=O)[C@H](F)C(OC(C)=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H17FN2O7/c1-7(17)22-6-9(21-3)11(14)12(23-8(2)18)16-5-4-10(19)15-13(16)20/h4-5,9,11-12H,6H2,1-3H3,(H,15,19,20)/t9-,11+,12?/m1/s1
InChIKeyDAJUYBYBTQXFFJ-BVAQLPTGSA-N
MW332.28 g/mol
LogP-0.49
Rot. Bonds7

About [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate

[(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate (PubChem CID 90136219) has the molecular formula C13H17FN2O7 and a molecular weight of 332.28 g/mol. Its IUPAC name is [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate
PubChem CID90136219
Molecular FormulaC13H17FN2O7
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name[(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate
SMILESCO[C@H](COC(C)=O)[C@H](F)C(OC(C)=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H17FN2O7/c1-7(17)22-6-9(21-3)11(14)12(23-8(2)18)16-5-4-10(19)15-13(16)20/h4-5,9,11-12H,6H2,1-3H3,(H,15,19,20)/t9-,11+,12?/m1/s1
InChIKeyDAJUYBYBTQXFFJ-BVAQLPTGSA-N
XLogP-0.49
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate?
The IUPAC name of [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate (CID 90136219) is [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate.
What is the SMILES notation for [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate?
The canonical SMILES for [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate is CO[C@H](COC(C)=O)[C@H](F)C(OC(C)=O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate?
The InChIKey is DAJUYBYBTQXFFJ-BVAQLPTGSA-N. The full InChI is InChI=1S/C13H17FN2O7/c1-7(17)22-6-9(21-3)11(14)12(23-8(2)18)16-5-4-10(19)15-13(16)20/h4-5,9,11-12H,6H2,1-3H3,(H,15,19,20)/t9-,11+,12?/m1/s1.
What are the key properties of [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate?
[(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate has a molecular weight of 332.28 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxybutyl] acetate is sourced from PubChem (CID 90136219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).