![3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid structure](/static/products/330/330181-02-7.png)
3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
TL;DR: 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid (CAS 330181-02-7) is a chemical compound with molecular formula C16H15ClN4O4S and molecular weight 394.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
Also Known As: 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid, 3-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylpropanoic Acid, 3-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid, 3-((7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)propanoic acid, 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}propanoic acid
| Molecular Formula | C16H15ClN4O4S |
|---|---|
| Molecular Weight | 394.05 g/mol |
| LogP | 1.6918 |
| Topological Polar Surface Area | 109.98 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 394.05026 |
| Heavy Atoms | 26 |
| Complexity | 1101.8033 |
Chemical Identifiers
| CAS Number | 330181-02-7 |
|---|---|
| SMILES | CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCC(=O)O)CC3=CC=CC=C3Cl |
Product Overview
3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid (CAS 330181-02-7), with molecular formula C16H15ClN4O4S and molecular weight 394.05 g/mol. IUPAC: 3-[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid.
Chemical Property Profile of 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
Property Insights of 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
The XLogP value of 1.6918 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid. The TPSA of 109.98 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid. Following Lipinski's Rule of Five, 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid has 2 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 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid?
The CAS number of 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid is 330181-02-7.
What is the molecular formula of 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid?
The molecular formula of 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid is C16H15ClN4O4S.
What is the molecular weight of 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid?
The molecular weight of 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid is 394.05 g/mol.
Where can I buy 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid?
You can request a quote for 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-{[7-(2-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.