![butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate structure](/static/products/116/1164471-82-2.png)
butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
TL;DR: butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (CAS 1164471-82-2) is a chemical compound with molecular formula C16H21ClN4O4S and molecular weight 400.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
Also Known As: butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate, 2-[[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxo-8-purinyl]thio]acetic acid butyl ester, (E)-butyl 2-((7-(3-chlorobut-2-en-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate, 2-[[7-[(E)-3-chlorobut-2-enyl]-2,6-diketo-3-methyl-purin-8-yl]thio]acetic acid butyl ester, butyl ({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetate
| Molecular Formula | C16H21ClN4O4S |
|---|---|
| Molecular Weight | 400.10 g/mol |
| LogP | 2.0013 |
| Topological Polar Surface Area | 98.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 400.0972 |
| Heavy Atoms | 26 |
| Complexity | 940.09845 |
Chemical Identifiers
| CAS Number | 1164471-82-2 |
|---|---|
| SMILES | CCCCOC(=O)CSC1=NC2=C(N1C/C=C(\C)/Cl)C(=O)NC(=O)N2C |
Product Overview
butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (CAS 1164471-82-2), with molecular formula C16H21ClN4O4S and molecular weight 400.10 g/mol. IUPAC: butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.
Chemical Property Profile of butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
Property Insights of butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
The XLogP value of 2.0013 suggests moderate lipophilicity, balancing water solubility and membrane permeability for butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate. The TPSA of 98.98 Ų falls within the moderate polarity range, balancing permeability and solubility for butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate. Following Lipinski's Rule of Five, butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate has 1 hydrogen bond donor(s) and 6 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 butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The CAS number of butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is 1164471-82-2.
What is the molecular formula of butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The molecular formula of butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is C16H21ClN4O4S.
What is the molecular weight of butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The molecular weight of butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is 400.10 g/mol.
Where can I buy butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
You can request a quote for butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
Yes, KEHONG BIO provides custom synthesis services for butyl 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.