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

C13H18N2O6 — CID 58287887

IUPAC[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OC(C)=O
InChIInChI=1S/C13H18N2O6/c1-4-8-10(20-7(2)16)11(19-3)12(21-8)15-6-5-9(17)14-13(15)18/h5-6,8,10-12H,4H2,1-3H3,(H,14,17,18)/t8-,10?,11+,12-/m1/s1
InChIKeyQXLKKQUTSMWXTD-LABGDYGKSA-N
MW298.30 g/mol
LogP-0.21
Rot. Bonds4

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

[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate (PubChem CID 58287887) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
PubChem CID58287887
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OC(C)=O
InChIInChI=1S/C13H18N2O6/c1-4-8-10(20-7(2)16)11(19-3)12(21-8)15-6-5-9(17)14-13(15)18/h5-6,8,10-12H,4H2,1-3H3,(H,14,17,18)/t8-,10?,11+,12-/m1/s1
InChIKeyQXLKKQUTSMWXTD-LABGDYGKSA-N
XLogP-0.21
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate (CID 58287887) is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The InChIKey is QXLKKQUTSMWXTD-LABGDYGKSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-4-8-10(20-7(2)16)11(19-3)12(21-8)15-6-5-9(17)14-13(15)18/h5-6,8,10-12H,4H2,1-3H3,(H,14,17,18)/t8-,10?,11+,12-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate has a molecular weight of 298.30 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate is sourced from PubChem (CID 58287887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).