7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
TL;DR: 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione (CAS 126053-71-2) is a chemical compound with molecular formula C19H16N4O5S2 and molecular weight 444.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7-benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
Also Known As: (7-benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate, 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione, (7-benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenes, 7-benzyl-8-(methylsulfanyl)-1-[(phenylsulfonyl)oxy]-3,7-dihydro-1h-purine-2,6-dione, 1-benzenesulfonyloxy-7-benzyl-8-methylsulfanyl-3,7-dihydro-purine-2,6-dione
| Molecular Formula | C19H16N4O5S2 |
|---|---|
| Molecular Weight | 444.06 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 444.0562 |
| Heavy Atoms | 30 |
| Complexity | 747.0 |
Chemical Identifiers
| CAS Number | 126053-71-2 |
|---|---|
| SMILES | CSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2)OS(=O)(=O)C4=CC=CC=C4 |
| InChIKey | RXEJYOIBTCWBMK-UHFFFAOYSA-N |
Product Overview
7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione (CAS 126053-71-2), with molecular formula C19H16N4O5S2 and molecular weight 444.06 g/mol. IUPAC: (7-benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate.
Chemical Property Profile of 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
Property Insights of 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
The XLogP value of 3.0 indicates that 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.0 Ų indicates high polarity, suggesting 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione has 1 hydrogen bond donor(s) and 7 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 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
The CAS number of 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione is 126053-71-2.
What is the molecular formula of 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
The molecular formula of 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione is C19H16N4O5S2.
What is the molecular weight of 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
The molecular weight of 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione is 444.06 g/mol.
Where can I buy 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
You can request a quote for 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.