8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione
TL;DR: 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione (CAS 5685-74-5) is a chemical compound with molecular formula C18H20ClFN4O2S and molecular weight 410.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
Also Known As: 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione, AB00673517-01, F1167-0056, 8-[(2-chloro-6-fluorobenzyl)thio]-7-isopentyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione, 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
| Molecular Formula | C18H20ClFN4O2S |
|---|---|
| Molecular Weight | 410.10 g/mol |
| LogP | 3.5542 |
| Topological Polar Surface Area | 72.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 410.09796 |
| Heavy Atoms | 27 |
| Complexity | 1082.9103 |
Chemical Identifiers
| CAS Number | 5685-74-5 |
|---|---|
| SMILES | CC(C)CCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C |
Product Overview
8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione (CAS 5685-74-5), with molecular formula C18H20ClFN4O2S and molecular weight 410.10 g/mol. IUPAC: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
Chemical Property Profile of 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione
Property Insights of 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione
The XLogP value of 3.5542 indicates that 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.68 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione. Following Lipinski's Rule of Five, 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione has 1 hydrogen bond donor(s) and 4 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 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione?
The CAS number of 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione is 5685-74-5.
What is the molecular formula of 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione?
The molecular formula of 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione is C18H20ClFN4O2S.
What is the molecular weight of 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione?
The molecular weight of 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione is 410.10 g/mol.
Where can I buy 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione?
You can request a quote for 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1H-purine-2,6(3H,7H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.