Pyridine N-oxide glucuronide

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Pyridine N-oxide glucuronide are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Pyridine N-oxide glucuronide?

The molecule Pyridine N-oxide glucuronide presents a molecular formula of C11H14NO7+ and its IUPAC name is (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-pyridin-1-ium-1-yloxyoxane-2-carboxylic acid.

Pyridine N-oxide glucuronide (PNG) is a molecule that is produced in the body as a result of the metabolism of pyridine. Pyridine is a naturally occurring compound that belongs in a variety of foods, including meats, fish, and dairy products. It is also found in tobacco smoke and environmental pollutants. PNG is a breakdown product of pyridine and is excreted in the urine..

PNG is a member of a class of molecules called nitrogen-containing heterocycles. These molecules are characterized by a ring of carbon atoms that contains one or more nitrogen atoms. PNG is a water-soluble molecule and is readily excreted in the urine..

PNG has a variety of uses in the body. It is a precursor of other molecules that are involved in the metabolism of pyridine. It is also a scavenger of reactive oxygen species and a protector of DNA. In addition, PNG is thought to have anti-inflammatory and anti-cancer activity..

PNG is being investigated as a potential treatment for a variety of conditions, including liver disease, cancer, and inflammation..

3D structure

Cartesian coordinates

Geometry of Pyridine N-oxide glucuronide in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Pyridine N-oxide glucuronide KITHDEVLYXWSPB-ZBGLXGBJSA-O chemical compound 2D structure molecule svg
Pyridine N-oxide glucuronide

 

Molecule descriptors

 
IUPAC name(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-pyridin-1-ium-1-yloxyoxane-2-carboxylic acid
InChI codeInChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1
InChI KeyKITHDEVLYXWSPB-ZBGLXGBJSA-O
SMILESO=C(O)[C@@H]1O[C@H](O[n+]2ccccc2)[C@@H](O)[C@H](O)[C@H]1O

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-pyridin-1-ium-1-yloxyoxane-2-carboxylic acid
  • Pyridine N-oxide glucuronide

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • CHEBI:180878

Physico-Chemical properties

IUPAC name(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-pyridin-1-ium-1-yloxyoxane-2-carboxylic acid
Molecular formulaC11H14NO7+
Molecular weight272.231
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity59.48
LogP-2.7
Topological polar surface area120.3

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.