1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one
TL;DR: 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one (CAS 6466-11-1) is a chemical compound with molecular formula C18H30N4OS2 and molecular weight 382.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-2-sulfanylidene-8-undecylsulfanyl-7H-purin-6-one
Also Known As: Theophylline, 2-thio-8-undecylthio-, 2-Thio-8-(N-undecylthio)theophylline, 2-Thio-8-n-undecylthiotheophylline, Theophylline, 2-thio-(8-undecylthio)-, 2-Thio-8-(undecylthio)theophylline
| Molecular Formula | C18H30N4OS2 |
|---|---|
| Molecular Weight | 382.19 g/mol |
| LogP | 6.1 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 11 |
| Exact Mass | 382.1861 |
| Heavy Atoms | 25 |
| Complexity | 449.0 |
Chemical Identifiers
| CAS Number | 6466-11-1 |
|---|---|
| SMILES | CCCCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C |
| InChIKey | AMIHARDZZIHHLH-UHFFFAOYSA-N |
Product Overview
1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one (CAS 6466-11-1), with molecular formula C18H30N4OS2 and molecular weight 382.19 g/mol. IUPAC: 1,3-dimethyl-2-sulfanylidene-8-undecylsulfanyl-7H-purin-6-one.
Chemical Property Profile of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one
Property Insights of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one
The XLogP value of 6.1 indicates that 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-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 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one. Following Lipinski's Rule of Five, 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one?
The CAS number of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one is 6466-11-1.
What is the molecular formula of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one?
The molecular formula of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one is C18H30N4OS2.
What is the molecular weight of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one?
The molecular weight of 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one is 382.19 g/mol.
Where can I buy 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one?
You can request a quote for 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-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 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one?
Yes, KEHONG BIO provides custom synthesis services for 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.