1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione
TL;DR: 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione (CAS 58543-89-8) is a chemical compound with molecular formula C8H10N4O4S and molecular weight 258.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-methylsulfonyl-7H-purine-2,6-dione
Also Known As: 8-Methylsulfonyl-theophyllin, NCIOpen2_003996, KST-1B5918, 1,3-dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione, 1,3-dimethyl-8-methylsulfonyl-7H-purine-2,6-dione
| Molecular Formula | C8H10N4O4S |
|---|---|
| Molecular Weight | 258.04 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 258.04227 |
| Heavy Atoms | 17 |
| Complexity | 470.0 |
Chemical Identifiers
| CAS Number | 58543-89-8 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)S(=O)(=O)C |
| InChIKey | MVBMDURPBSOFGX-UHFFFAOYSA-N |
Product Overview
1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione (CAS 58543-89-8), with molecular formula C8H10N4O4S and molecular weight 258.04 g/mol. IUPAC: 1,3-dimethyl-8-methylsulfonyl-7H-purine-2,6-dione.
Chemical Property Profile of 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione
Property Insights of 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione
The XLogP value of -0.4 indicates that 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione. Following Lipinski's Rule of Five, 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione has 1 hydrogen bond donor(s) and 5 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-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione?
The CAS number of 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione is 58543-89-8.
What is the molecular formula of 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione?
The molecular formula of 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione is C8H10N4O4S.
What is the molecular weight of 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione?
The molecular weight of 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione is 258.04 g/mol.
Where can I buy 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione?
You can request a quote for 1,3-Dimethyl-8-(methylsulfonyl)-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 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl-8-(methylsulfonyl)-3,7-dihydro-1h-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.