7-Benzyl-8-(methylthio)theophylline
TL;DR: 7-Benzyl-8-(methylthio)theophylline (CAS 1604-93-9) is a chemical compound with molecular formula C15H16N4O2S and molecular weight 316.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
Also Known As: 7-Benzyl-8-(methylthio)theophylline, UPCMLD0ENAT5730454:001, 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione, 7-benzyl-1,3-dimethyl-8-(methylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 1,3-dimethyl-8-methylthio-7-benzyl-1,3,7-trihydropurine-2,6-dione
| Molecular Formula | C15H16N4O2S |
|---|---|
| Molecular Weight | 316.10 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 83.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 316.0994 |
| Heavy Atoms | 22 |
| Complexity | 455.0 |
Chemical Identifiers
| CAS Number | 1604-93-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SC)CC3=CC=CC=C3 |
| InChIKey | PRHXRBCBGWLZPG-UHFFFAOYSA-N |
Product Overview
7-Benzyl-8-(methylthio)theophylline (CAS 1604-93-9), with molecular formula C15H16N4O2S and molecular weight 316.10 g/mol. IUPAC: 7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione.
Chemical Property Profile of 7-Benzyl-8-(methylthio)theophylline
Property Insights of 7-Benzyl-8-(methylthio)theophylline
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Benzyl-8-(methylthio)theophylline. The TPSA of 83.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Benzyl-8-(methylthio)theophylline. Following Lipinski's Rule of Five, 7-Benzyl-8-(methylthio)theophylline has 0 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 7-Benzyl-8-(methylthio)theophylline?
The CAS number of 7-Benzyl-8-(methylthio)theophylline is 1604-93-9.
What is the molecular formula of 7-Benzyl-8-(methylthio)theophylline?
The molecular formula of 7-Benzyl-8-(methylthio)theophylline is C15H16N4O2S.
What is the molecular weight of 7-Benzyl-8-(methylthio)theophylline?
The molecular weight of 7-Benzyl-8-(methylthio)theophylline is 316.10 g/mol.
Where can I buy 7-Benzyl-8-(methylthio)theophylline?
You can request a quote for 7-Benzyl-8-(methylthio)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Benzyl-8-(methylthio)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 7-Benzyl-8-(methylthio)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.