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

What is the 6-Methylmercaptopurine?

The molecule 6-Methylmercaptopurine presents a molecular formula of C6H6N4S and its IUPAC name is 6-methylsulfanyl-7H-purine.

6-Methylmercaptopurine (6-MMP) is an analog of the naturally occurring purine nucleoside, 6-thioguanine. 6-MMP is a member of the class of thiopurines, which are characterized by the presence of a sulfur atom in the 6-position of the purine ring. 6-MMP is used as an immunosuppressive agent in the treatment of organ transplantation and autoimmune diseases. It is also used as an anticancer agent in the treatment of leukemia and lymphoma..

3D structure

Cartesian coordinates

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

2D drawing


6-Methylmercaptopurine UIJIQXGRFSPYQW-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name6-methylsulfanyl-7H-purine
InChI codeInChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

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.

  • 050M668
  • 133762-85-3
  • 1H-Purine, 6-(methylthio)-
  • 50-66-8
  • 6-(Methylsulfanyl)-7H-purine
  • 6-(Methylthio)-9H-purine
  • 6-(Methylthio)purine
  • 6-(methylsulfanyl)-3H-purine
  • 6-(methylsulfanyl)-9H-purine
  • 6-(methylthio)-7h-purine
  • 6-MMP
  • 6-Methyl MP
  • 6-Methylmercaptopurine
  • 6-Methylsulfanyl-9H-purine
  • 6-Methylthiopurin-9-yl
  • 6-Methylthiopurine
  • 6-methyl-thiopurine
  • 6-methylsulfanyl-7H-purine
  • 6V404DV25O
  • 7H-Purine, 6-(methylthio)-
  • AB00172295-02
  • AB00172295-03
  • ACT05101
  • AI3-26418
  • BDBM92421
  • BIDD:GT0117
  • CS-0150095
  • DB-026410
  • F0578-0178
  • FT-0620822
  • FT-0671906
  • HMS1526D02
  • HR-0385
  • LS20608
  • MFCD00005576
  • MLS000101250
  • Maybridge4_001828
  • NCGC00081884-02
  • NSC 20105
  • NSC-20105
  • NSC20105
  • PU08
  • Purine, 6-methylthio-
  • Q27103606
  • S-Methyl-6-mercaptopurine
  • SDCCGMLS-0065452.P001
  • SMR000017401
  • SQ 8343
  • STK791073
  • Sq 8,343
  • Thiopurine S-methylether
  • XQG
  • a thiopurine S-methylether

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC18113502
  • UNII-6V404DV25O
  • AKOS001030430
  • AKOS006221849
  • BRD-K43675242-001-01-9
  • DTXSID50901654
  • CHEMBL1178
  • CHEBI:28279
  • EINECS 200-057-3
  • SCHEMBL240979
  • SCHEMBL20615083

Physico-Chemical properties

IUPAC name6-methylsulfanyl-7H-purine
Molecular formulaC6H6N4S
Molecular weight166.204
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity43.40
Topological polar surface area79.8

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.