[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate

C14H18N2O7 — CID 129128606

IUPAC[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18N2O7/c1-4-9-11(21-7(2)17)12(22-8(3)18)13(23-9)16-6-5-10(19)15-14(16)20/h5-6,9,11-13H,4H2,1-3H3,(H,15,19,20)/t9-,11?,12?,13-/m1/s1
InChIKeyHGSRCJCBMWDBIE-SARFZWSYSA-N
MW326.31 g/mol
LogP-0.29
Rot. Bonds4

About [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate

[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate (PubChem CID 129128606) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate
PubChem CID129128606
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18N2O7/c1-4-9-11(21-7(2)17)12(22-8(3)18)13(23-9)16-6-5-10(19)15-14(16)20/h5-6,9,11-13H,4H2,1-3H3,(H,15,19,20)/t9-,11?,12?,13-/m1/s1
InChIKeyHGSRCJCBMWDBIE-SARFZWSYSA-N
XLogP-0.29
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate (CID 129128606) is [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate?
The InChIKey is HGSRCJCBMWDBIE-SARFZWSYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-4-9-11(21-7(2)17)12(22-8(3)18)13(23-9)16-6-5-10(19)15-14(16)20/h5-6,9,11-13H,4H2,1-3H3,(H,15,19,20)/t9-,11?,12?,13-/m1/s1.
What are the key properties of [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate?
[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate has a molecular weight of 326.31 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 129128606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).