6-Mercaptopurine Monohydrate - CAS 6112-76-1
Catalog: |
BB030964 |
Product Name: |
6-Mercaptopurine Monohydrate |
CAS: |
6112-76-1 |
Synonyms: |
6H-Purine-6-thione, 1,7-dihydro-, monohydrate; 6,7-dihydro-3H-purine-6-thione hydrate; 1,7-Dihydro-6H-purine-6-thione monohydrate |
Application: |
An immunosuppressive drug used to treat leukemia. It is also used for pediatric non-Hodgkin's lymphoma, polycythemia vera, and psoriatic arthritis. |
Related CAS: | 6112-76-1 (hydrate) 50-44-2
|
IUPAC Name: | 3,7-dihydropurine-6-thione;hydrate |
Description: | 6-Mercaptopurine Monohydrate is a widely used antileukemic agent and immunosuppressive drug that inhibits de novo purine synthesis through incorporation of thiopurine methyltransferase metabolites into DNA and RNA. |
Molecular Weight: | 170.19 |
Molecular Formula: | C5H4N4S · H2O |
Canonical SMILES: | C1=NC2=C(N1)C(=S)N=CN2.O |
InChI: | InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2 |
InChI Key: | WFFQYWAAEWLHJC-UHFFFAOYSA-N |
Boiling Point: | 490.6 °C at 760 mmHg |
Melting Point: | >300 °C |
Purity: | 98 % |
Solubility: | DMSO, 100mg/mL(587.57mM);Water, <1mg/mL(<1mM);Ethanol, <1mg/mL(<1mM) |
Appearance: | Solid powder |
Storage: | 3 years -20 °Cpowder;6 months-80 °Cin solvent |
MDL: | MFCD00599524 |
LogP: | 0.95120 |
Publication Number | Title | Priority Date |
JP-6893052-B1 | Dosing plan proposal system, method and program | 20200629 |
WO-2021152495-A1 | Combination treatments and uses and methods thereof | 20200128 |
WO-2021125261-A1 | Therapeutic for high-risk myelodysplastic syndrome | 20191218 |
WO-2021066062-A1 | Inhibitor against expression of immune checkpoint molecule | 20190930 |
JP-2021048838-A | peptide | 20190917 |
PMID | Publication Date | Title | Journal |
29935280 | 20180815 | Thiopurine-induced toxicity is associated with dysfunction variant of the human molybdenum cofactor sulfurase gene (xanthinuria type II) | Toxicology and applied pharmacology |
28914446 | 20171101 | Risk factors for thiopurine-induced myelosuppression and infections in inflammatory bowel disease patients with a normal TPMT genotype | Alimentary pharmacology & therapeutics |
28811125 | 20170925 | Pharmacokinetics and pharmacodynamics of thiopurines in an in\xa0vitro model of human hepatocytes: Insights from an innovative mass spectrometry assay | Chemico-biological interactions |
28296824 | 20170401 | Multicentric Case-Control Study on Azathioprine Dose and Pharmacokinetics in Early-onset Pediatric Inflammatory Bowel Disease | Inflammatory bowel diseases |
25217962 | 20141001 | HLA-DQA1-HLA-DRB1 variants confer susceptibility to pancreatitis induced by thiopurine immunosuppressants | Nature genetics |
Complexity: | 190 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 170.026232 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 170.026232 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 86.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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Related Functional Groups
Purines
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