1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one
TL;DR: 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one (CAS 4791-34-8) is a chemical compound with molecular formula C8H10N4OS2 and molecular weight 242.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one
Also Known As: Theophylline, 8-methylthio-6-thio-, 6-Thio-8-methylthiotheophylline, NCIOpen2_006136, Theophylline, (8-methylthio)-6-thio-, 6-Thio-(8-methylthio)theophylline
| Molecular Formula | C8H10N4OS2 |
|---|---|
| Molecular Weight | 242.03 g/mol |
| LogP | 1.05149 |
| Topological Polar Surface Area | 55.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 242.0296 |
| Heavy Atoms | 15 |
| Complexity | 636.3547 |
Chemical Identifiers
| CAS Number | 4791-34-8 |
|---|---|
| SMILES | CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SC |
Product Overview
1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one (CAS 4791-34-8), with molecular formula C8H10N4OS2 and molecular weight 242.03 g/mol. IUPAC: 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one.
Chemical Property Profile of 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one
Property Insights of 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one
The XLogP value of 1.05149 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one. With a topological polar surface area (TPSA) of 55.61 Ų, 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one has 1 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 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one?
The CAS number of 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one is 4791-34-8.
What is the molecular formula of 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one?
The molecular formula of 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one is C8H10N4OS2.
What is the molecular weight of 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one?
The molecular weight of 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one is 242.03 g/mol.
Where can I buy 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one?
You can request a quote for 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.