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

C13H17BrN2O6 — CID 118262374

IUPAC[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(OC)[C@H]1OC(C)=O
InChIInChI=1S/C13H17BrN2O6/c1-4-8-9(21-6(2)17)10(20-3)12(22-8)16-5-7(14)11(18)15-13(16)19/h5,8-10,12H,4H2,1-3H3,(H,15,18,19)/t8-,9+,10?,12-/m1/s1
InChIKeyYJCOWEKZNHWFLL-RXHRYUJKSA-N
MW377.19 g/mol
LogP0.55
Rot. Bonds4

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

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate (PubChem CID 118262374) has the molecular formula C13H17BrN2O6 and a molecular weight of 377.19 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
PubChem CID118262374
Molecular FormulaC13H17BrN2O6
Molecular Weight377.19 g/mol
Exact Mass376.03
IUPAC Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(OC)[C@H]1OC(C)=O
InChIInChI=1S/C13H17BrN2O6/c1-4-8-9(21-6(2)17)10(20-3)12(22-8)16-5-7(14)11(18)15-13(16)19/h5,8-10,12H,4H2,1-3H3,(H,15,18,19)/t8-,9+,10?,12-/m1/s1
InChIKeyYJCOWEKZNHWFLL-RXHRYUJKSA-N
XLogP0.55
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 118262381
[(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
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 10173616
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate (CID 118262374) is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(OC)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The InChIKey is YJCOWEKZNHWFLL-RXHRYUJKSA-N. The full InChI is InChI=1S/C13H17BrN2O6/c1-4-8-9(21-6(2)17)10(20-3)12(22-8)16-5-7(14)11(18)15-13(16)19/h5,8-10,12H,4H2,1-3H3,(H,15,18,19)/t8-,9+,10?,12-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate has a molecular weight of 377.19 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyoxolan-3-yl] acetate is sourced from PubChem (CID 118262374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).