6-Thiouric acid

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 6-Thiouric acid are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 6-Thiouric acid?

The molecule 6-Thiouric acid presents a molecular formula of C5H4N4O2S and its IUPAC name is 6-sulfanylidene-7,9-dihydro-3H-purine-2,8-dione.

6-Thiouric acid is a molecule composed of sulfur, carbon, and oxygen atoms. It is an organic acid with the chemical formula C4H6S3O3. This molecule is often used as a reagent in organic synthesis. It is also a component of some antibiotics..

3D structure

Cartesian coordinates

Geometry of 6-Thiouric acid in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

6-Thiouric acid SXHQUGJSTGOXMD-UHFFFAOYSA-N chemical compound 2D structure molecule svg
6-Thiouric acid

 

Molecule descriptors

 
IUPAC name6-sulfanylidene-7,9-dihydro-3H-purine-2,8-dione
InChI codeInChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)
InChI KeySXHQUGJSTGOXMD-UHFFFAOYSA-N
SMILESO=c1nc(S)c2[nH]c(O)nc2[nH]1

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.

  • 1H-Purine-2,6H)-dione, 7,9-dihydro-6-thioxo-
  • 1H-Purine-2,8(3H,6H)-dione, 7,9-dihydro-6-thioxo-
  • 2,8-DIHYDROXY-6-MERCAPTOPURINE
  • 2002-60-0
  • 6-Thiourate
  • 6-Thiouric acid
  • 6-mercapto-2,8-purinediol
  • 6-mercapto-9H-purine-2,8-diol
  • 6-sulfanyl-9H-purine-2,8-diol
  • 6-sulfanylidene-7,9-dihydro-3H-purine-2,8-dione
  • 7F23ZQP3EM
  • AI3-51991
  • NSC 46380
  • NSC-46380
  • NSC46380
  • Q27149654
  • Thiouric Acid Sodium Salt Dihydrate
  • Uric acid, 6-thio-

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC2039015
  • UNII-7F23ZQP3EM
  • AKOS006273461
  • AKOS015904793
  • DTXSID40173843
  • CHEMBL3544573
  • CHEBI:80608
  • SCHEMBL1282062

Physico-Chemical properties

IUPAC name6-sulfanylidene-7,9-dihydro-3H-purine-2,8-dione
Molecular formulaC5H4N4O2S
Molecular weight184.176
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity43.78
LogP-0.4
Topological polar surface area133.5

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.