4-Amino-3-hydroxypyridine Sulfate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-Amino-3-hydroxypyridine Sulfate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 4-Amino-3-hydroxypyridine Sulfate?

The molecule 4-Amino-3-hydroxypyridine Sulfate presents a molecular formula of C5H6N2O4S and its IUPAC name is (4-aminopyridin-3-yl) hydrogen sulfate.

4-Amino-3-hydroxypyridine Sulfate is a molecule composed of four atoms of nitrogen, three atoms of hydrogen, one atom of sulfur, and one atom of oxygen. This molecule lies as a zwitterion, meaning it has both a positive and a negative charge. The positive charge is located on the nitrogen atoms, and the negative charge is located on the sulfate atom. This molecule is water soluble and has a molecular weight of 247.39 g/mol..

This molecule is used in the treatment of Alzheimer's disease and dementia. It is thought to work by increasing levels of acetylcholine in the brain. Acetylcholine is a neurotransmitter that participes in memory and learning. 4-Amino-3-hydroxypyridine Sulfate is also being studied as a treatment for Parkinson's disease..

3D structure

Cartesian coordinates

Geometry of 4-Amino-3-hydroxypyridine Sulfate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-Amino-3-hydroxypyridine Sulfate UHYGMFPQJLJNNE-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Amino-3-hydroxypyridine Sulfate

 

Molecule descriptors

 
IUPAC name(4-aminopyridin-3-yl) hydrogen sulfate
InChI codeInChI=1S/C5H6N2O4S/c6-4-1-2-7-3-5(4)11-12(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)
InChI KeyUHYGMFPQJLJNNE-UHFFFAOYSA-N
SMILESNc1ccncc1OS(=O)(=O)O

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.

  • (4-Amino-3-pyridyl) hydrogen sulfate
  • (4-aminopyridin-3-yl) hydrogen sulate
  • (4-aminopyridin-3-yl) hydrogen sulfate
  • 100130-15-2
  • 3-Pyridinol, 4-amino-, 3-(hydrogen sulfate)
  • 3-Pyridinol, 4-amino-, sulfate
  • 3-Sulfooxy-[4]pyridylamine
  • 3-hydroxy-4-aminopyridine sulfate
  • 4-Amino-3-hydroxypyridine Sulfate
  • Dalfampridine metabolite (3-hydroxy-4-aminopyridine sulfate)
  • G2432XF5PX
  • J-000051

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • UNII-G2432XF5PX
  • CHEBI:169049

Physico-Chemical properties

IUPAC name(4-aminopyridin-3-yl) hydrogen sulfate
Molecular formulaC5H6N2O4S
Molecular weight190.177
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity40.86
LogP1.5
Topological polar surface area110.9

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.