trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide
TL;DR: trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide (CAS 116563-39-4) is a chemical compound with molecular formula C28H55NO5W2-6 and molecular weight 853.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
acetylene;carbanide;pentakis(2-methylpropan-2-olate);pyridine;tungsten
Also Known As: trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide, 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-, S-oxide, trans-, trans-3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione S-oxide, acetylene; carbanide; 2-methylpropan-2-olate; pyridine; tungsten
| Molecular Formula | C28H55NO5W2-6 |
|---|---|
| Molecular Weight | 853.31 g/mol |
| LogP | 2.50229 |
| Topological Polar Surface Area | 128.19 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 853.3099 |
| Heavy Atoms | 36 |
| Complexity | 379.3315 |
Chemical Identifiers
| CAS Number | 116563-39-4 |
|---|---|
| SMILES | [CH3-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].C#C.C1=CC=NC=C1.[W].[W] |
Product Overview
trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide (CAS 116563-39-4), with molecular formula C28H55NO5W2-6 and molecular weight 853.31 g/mol. IUPAC: acetylene;carbanide;pentakis(2-methylpropan-2-olate);pyridine;tungsten.
Chemical Property Profile of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide
Property Insights of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide
The XLogP value of 2.50229 suggests moderate lipophilicity, balancing water solubility and membrane permeability for trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide. The TPSA of 128.19 Ų falls within the moderate polarity range, balancing permeability and solubility for trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide. Following Lipinski's Rule of Five, trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide?
The CAS number of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide is 116563-39-4.
What is the molecular formula of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide?
The molecular formula of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide is C28H55NO5W2-6.
What is the molecular weight of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide?
The molecular weight of trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide is 853.31 g/mol.
Where can I buy trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide?
You can request a quote for trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide?
Yes, KEHONG BIO provides custom synthesis services for trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.