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

C13H17BrN2O5 — CID 118149146

IUPAC[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(OC(C)=O)[C@H]1C
InChIInChI=1S/C13H17BrN2O5/c1-4-9-6(2)10(20-7(3)17)12(21-9)16-5-8(14)11(18)15-13(16)19/h5-6,9-10,12H,4H2,1-3H3,(H,15,18,19)/t6-,9+,10?,12+/m0/s1
InChIKeyQLNZGZPXZQDIFL-HFOWLDKNSA-N
MW361.19 g/mol
LogP1.17
Rot. Bonds3

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

[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 118149146) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID118149146
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(OC(C)=O)[C@H]1C
InChIInChI=1S/C13H17BrN2O5/c1-4-9-6(2)10(20-7(3)17)12(21-9)16-5-8(14)11(18)15-13(16)19/h5-6,9-10,12H,4H2,1-3H3,(H,15,18,19)/t6-,9+,10?,12+/m0/s1
InChIKeyQLNZGZPXZQDIFL-HFOWLDKNSA-N
XLogP1.17
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-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,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 118262381
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
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
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,5R)-2-(hydroxymethyl)-4-methyl-5-[5-(methylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 58508393
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 175677299

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (CID 118149146) is [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is QLNZGZPXZQDIFL-HFOWLDKNSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-4-9-6(2)10(20-7(3)17)12(21-9)16-5-8(14)11(18)15-13(16)19/h5-6,9-10,12H,4H2,1-3H3,(H,15,18,19)/t6-,9+,10?,12+/m0/s1.
What are the key properties of [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 361.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 118149146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).