![{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid structure](/static/products/3140/314044-43-4.webp)
{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid
TL;DR: {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid (CAS 314044-43-4) 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.
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
Also Known As: {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid, 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid, 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-purin-8-yl]sulfanylacetic Acid, ({7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetic acid, 2-((7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetic acid
| Molecular Formula | C16H15ClN4O4S |
|---|---|
| Molecular Weight | 394.05 g/mol |
| LogP | 1.3121 |
| Topological Polar Surface Area | 99.12 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 394.05026 |
| Heavy Atoms | 26 |
| Complexity | 1131.7058 |
Chemical Identifiers
| CAS Number | 314044-43-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)O)CC3=CC=CC=C3Cl |
Product Overview
{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid (CAS 314044-43-4), with molecular formula C16H15ClN4O4S and molecular weight 394.05 g/mol. IUPAC: 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid.
Chemical Property Profile of {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid
Property Insights of {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid
The XLogP value of 1.3121 suggests moderate lipophilicity, balancing water solubility and membrane permeability for {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid. The TPSA of 99.12 Ų falls within the moderate polarity range, balancing permeability and solubility for {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid. Following Lipinski's Rule of Five, {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid 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 {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid?
The CAS number of {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid is 314044-43-4.
What is the molecular formula of {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid?
The molecular formula of {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid is C16H15ClN4O4S.
What is the molecular weight of {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid?
The molecular weight of {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid is 394.05 g/mol.
Where can I buy {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid?
You can request a quote for {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid?
Yes, KEHONG BIO provides custom synthesis services for {[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.