7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
TL;DR: 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione (CAS 110076-62-5) is a chemical compound with molecular formula C13H12N4O5S2 and molecular weight 368.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7-methyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
Also Known As: NCIOpen2_009448, 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione, (7-methyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate, 8-Methylmercapto-1-benzolsulfonyloxy-7-methyl-xanthin, (7-methyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenes
| Molecular Formula | C13H12N4O5S2 |
|---|---|
| Molecular Weight | 368.02 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 368.0249 |
| Heavy Atoms | 24 |
| Complexity | 616.0 |
Chemical Identifiers
| CAS Number | 110076-62-5 |
|---|---|
| SMILES | CN1C2=C(NC(=O)N(C2=O)OS(=O)(=O)C3=CC=CC=C3)N=C1SC |
| InChIKey | FWUIHIXXJRRGHH-UHFFFAOYSA-N |
Product Overview
7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione (CAS 110076-62-5), with molecular formula C13H12N4O5S2 and molecular weight 368.02 g/mol. IUPAC: (7-methyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate.
Chemical Property Profile of 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
Property Insights of 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione. The TPSA of 144.0 Ų indicates high polarity, suggesting 7-Methyl-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-Methyl-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-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
The CAS number of 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione is 110076-62-5.
What is the molecular formula of 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
The molecular formula of 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione is C13H12N4O5S2.
What is the molecular weight of 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
The molecular weight of 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione is 368.02 g/mol.
Where can I buy 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
You can request a quote for 7-Methyl-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-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 7-Methyl-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.