1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one
TL;DR: 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one (CAS 4776-11-8) is a chemical compound with molecular formula C16H26N4OS2 and molecular weight 354.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one
Also Known As: 2-Thio-8-(N-nonylthio)theophylline, 2-Thio-8-n-nonylthiotheophylline, Theophylline, (8-nonylthio)-2-thio-, Theophylline, 8-nonylthio-2-thio-, 8-(Nonylthio)-2-thiotheophylline
| Molecular Formula | C16H26N4OS2 |
|---|---|
| Molecular Weight | 354.15 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 354.15482 |
| Heavy Atoms | 23 |
| Complexity | 421.0 |
Chemical Identifiers
| CAS Number | 4776-11-8 |
|---|---|
| SMILES | CCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C |
| InChIKey | WHILDIYQLWNTLZ-UHFFFAOYSA-N |
Product Overview
1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one (CAS 4776-11-8), with molecular formula C16H26N4OS2 and molecular weight 354.15 g/mol. IUPAC: 1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one
Property Insights of 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one
The XLogP value of 5.0 indicates that 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one. Following Lipinski's Rule of Five, 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-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-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one?
The CAS number of 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one is 4776-11-8.
What is the molecular formula of 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one?
The molecular formula of 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one is C16H26N4OS2.
What is the molecular weight of 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one?
The molecular weight of 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one is 354.15 g/mol.
Where can I buy 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one?
You can request a quote for 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-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-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.