8-Heptylthio-6-thiotheophylline
TL;DR: 8-Heptylthio-6-thiotheophylline (CAS 4791-39-3) is a chemical compound with molecular formula C14H22N4OS2 and molecular weight 326.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-heptylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Also Known As: 8-Heptylthio-6-thiotheophylline, Theophylline, 8-heptylthio-6-thio-, 6-Thio-8-(N-heptylthio)theophylline, 6-Thio-8-n-heptylthiotheophylline, Theophylline, (8-heptylthio)-6-thio-
| Molecular Formula | C14H22N4OS2 |
|---|---|
| Molecular Weight | 326.12 g/mol |
| LogP | 3.39209 |
| Topological Polar Surface Area | 55.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 326.1235 |
| Heavy Atoms | 21 |
| Complexity | 728.8748 |
Chemical Identifiers
| CAS Number | 4791-39-3 |
|---|---|
| SMILES | CCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C |
Product Overview
8-Heptylthio-6-thiotheophylline (CAS 4791-39-3), with molecular formula C14H22N4OS2 and molecular weight 326.12 g/mol. IUPAC: 8-heptylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
Chemical Property Profile of 8-Heptylthio-6-thiotheophylline
Property Insights of 8-Heptylthio-6-thiotheophylline
The XLogP value of 3.39209 indicates that 8-Heptylthio-6-thiotheophylline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.61 Ų, 8-Heptylthio-6-thiotheophylline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 8-Heptylthio-6-thiotheophylline 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 8-Heptylthio-6-thiotheophylline?
The CAS number of 8-Heptylthio-6-thiotheophylline is 4791-39-3.
What is the molecular formula of 8-Heptylthio-6-thiotheophylline?
The molecular formula of 8-Heptylthio-6-thiotheophylline is C14H22N4OS2.
What is the molecular weight of 8-Heptylthio-6-thiotheophylline?
The molecular weight of 8-Heptylthio-6-thiotheophylline is 326.12 g/mol.
Where can I buy 8-Heptylthio-6-thiotheophylline?
You can request a quote for 8-Heptylthio-6-thiotheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Heptylthio-6-thiotheophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-Heptylthio-6-thiotheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.