[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate

C12H14BrFN2O5 — CID 118262381

IUPAC[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(F)[C@H]1OC(C)=O
InChIInChI=1S/C12H14BrFN2O5/c1-3-7-9(20-5(2)17)8(14)11(21-7)16-4-6(13)10(18)15-12(16)19/h4,7-9,11H,3H2,1-2H3,(H,15,18,19)/t7-,8?,9+,11-/m1/s1
InChIKeyARMOOKDKYYQDNG-IPILIZDMSA-N
MW365.16 g/mol
LogP0.88
Rot. Bonds3

About [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate (PubChem CID 118262381) has the molecular formula C12H14BrFN2O5 and a molecular weight of 365.16 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
PubChem CID118262381
Molecular FormulaC12H14BrFN2O5
Molecular Weight365.16 g/mol
Exact Mass364.01
IUPAC Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(F)[C@H]1OC(C)=O
InChIInChI=1S/C12H14BrFN2O5/c1-3-7-9(20-5(2)17)8(14)11(21-7)16-4-6(13)10(18)15-12(16)19/h4,7-9,11H,3H2,1-2H3,(H,15,18,19)/t7-,8?,9+,11-/m1/s1
InChIKeyARMOOKDKYYQDNG-IPILIZDMSA-N
XLogP0.88
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 118262374
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 118149146
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[3-benzoyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 134273402
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 118262378
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(5-(76Br)bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10984254

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate (CID 118262381) is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(F)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate?
The InChIKey is ARMOOKDKYYQDNG-IPILIZDMSA-N. The full InChI is InChI=1S/C12H14BrFN2O5/c1-3-7-9(20-5(2)17)8(14)11(21-7)16-4-6(13)10(18)15-12(16)19/h4,7-9,11H,3H2,1-2H3,(H,15,18,19)/t7-,8?,9+,11-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate?
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate has a molecular weight of 365.16 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate is sourced from PubChem (CID 118262381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).