Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide?

The molecule Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide presents a molecular formula of C21H19I4NO10 and its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide is a molecule that belongs in the thyroid gland. This molecule is responsible for the production of thyroxine, which is a hormone that is essential for the regulation of metabolism. Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide is also involved in the regulation of heart rate and blood pressure..

3D structure

Cartesian coordinates

Geometry of Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide RGHRJBIKIYUHEV-OBOXGAGSSA-N chemical compound 2D structure molecule svg
Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide

 

Molecule descriptors

 
IUPAC name(2S,3S,4S,5R,6S)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI codeInChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21+/m0/s1
InChI KeyRGHRJBIKIYUHEV-OBOXGAGSSA-N
SMILESN[C@@H](Cc1cc(I)c(Oc2cc(I)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=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.

  • 21462-56-6
  • A-D-Glucuronide
  • Thyroxine 4 inverted exclamation mark -O-
  • Thyroxine 4 inverted exclamation mark-O-|A-D-Glucuronide

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC150338767
  • DTXSID001319002

Physico-Chemical properties

IUPAC name(2S,3S,4S,5R,6S)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular formulaC21H19I4NO10
Molecular weight952.994
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity157.64
LogP2.8
Topological polar surface area189.0

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.