6-Mercaptopurine 3-oxide
TL;DR: 6-Mercaptopurine 3-oxide (CAS 145-95-9) is a chemical compound with molecular formula C5H4N4OS and molecular weight 168.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxy-7H-purine-6-thione
Also Known As: 6-Mercaptopurine 3-oxide, 6-Mercaptopurine oxide, Mercaptopurine-3-N-oxide, Purin-6-thiol, 3-N-oxide, 3-hydroxy-7H-purine-6-thione
| Molecular Formula | C5H4N4OS |
|---|---|
| Molecular Weight | 168.01 g/mol |
| LogP | 0.72619 |
| Topological Polar Surface Area | 66.73 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 168.01057 |
| Heavy Atoms | 11 |
| Complexity | 444.9243 |
Chemical Identifiers
| CAS Number | 145-95-9 |
|---|---|
| SMILES | C1=NC2=C(N1)C(=S)N=CN2O |
Product Overview
6-Mercaptopurine 3-oxide (CAS 145-95-9), with molecular formula C5H4N4OS and molecular weight 168.01 g/mol. IUPAC: 3-hydroxy-7H-purine-6-thione.
Chemical Property Profile of 6-Mercaptopurine 3-oxide
Property Insights of 6-Mercaptopurine 3-oxide
The XLogP value of 0.72619 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Mercaptopurine 3-oxide. The TPSA of 66.73 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Mercaptopurine 3-oxide. Following Lipinski's Rule of Five, 6-Mercaptopurine 3-oxide has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 6-Mercaptopurine 3-oxide?
The CAS number of 6-Mercaptopurine 3-oxide is 145-95-9.
What is the molecular formula of 6-Mercaptopurine 3-oxide?
The molecular formula of 6-Mercaptopurine 3-oxide is C5H4N4OS.
What is the molecular weight of 6-Mercaptopurine 3-oxide?
The molecular weight of 6-Mercaptopurine 3-oxide is 168.01 g/mol.
Where can I buy 6-Mercaptopurine 3-oxide?
You can request a quote for 6-Mercaptopurine 3-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Mercaptopurine 3-oxide?
Yes, KEHONG BIO provides custom synthesis services for 6-Mercaptopurine 3-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.