2,6-Dithio-8-heptylthiotheophylline
TL;DR: 2,6-Dithio-8-heptylthiotheophylline (CAS 6466-23-5) is a chemical compound with molecular formula C14H22N4S3 and molecular weight 342.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-heptylsulfanyl-1,3-dimethyl-7H-purine-2,6-dithione
Also Known As: Theophylline, 8-(heptylthio)dithio-, 2,6-Dithio-8-n-heptylthiotheophylline, Theophylline, 2,6-dithio-8-heptylthio-, 2,6-Dithio-8-(N-heptylthio)theophylline, 2,6-Dithio-8-heptylthiotheophylline
| Molecular Formula | C14H22N4S3 |
|---|---|
| Molecular Weight | 342.10 g/mol |
| LogP | 4.76138 |
| Topological Polar Surface Area | 38.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 342.10065 |
| Heavy Atoms | 21 |
| Complexity | 726.11993 |
Chemical Identifiers
| CAS Number | 6466-23-5 |
|---|---|
| SMILES | CCCCCCCSC1=NC2=C(N1)C(=S)N(C(=S)N2C)C |
Product Overview
2,6-Dithio-8-heptylthiotheophylline (CAS 6466-23-5), with molecular formula C14H22N4S3 and molecular weight 342.10 g/mol. IUPAC: 8-heptylsulfanyl-1,3-dimethyl-7H-purine-2,6-dithione.
Chemical Property Profile of 2,6-Dithio-8-heptylthiotheophylline
Property Insights of 2,6-Dithio-8-heptylthiotheophylline
The XLogP value of 4.76138 indicates that 2,6-Dithio-8-heptylthiotheophylline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.54 Ų, 2,6-Dithio-8-heptylthiotheophylline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,6-Dithio-8-heptylthiotheophylline 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 2,6-Dithio-8-heptylthiotheophylline?
The CAS number of 2,6-Dithio-8-heptylthiotheophylline is 6466-23-5.
What is the molecular formula of 2,6-Dithio-8-heptylthiotheophylline?
The molecular formula of 2,6-Dithio-8-heptylthiotheophylline is C14H22N4S3.
What is the molecular weight of 2,6-Dithio-8-heptylthiotheophylline?
The molecular weight of 2,6-Dithio-8-heptylthiotheophylline is 342.10 g/mol.
Where can I buy 2,6-Dithio-8-heptylthiotheophylline?
You can request a quote for 2,6-Dithio-8-heptylthiotheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Dithio-8-heptylthiotheophylline?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Dithio-8-heptylthiotheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.