Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
TL;DR: Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate (CAS 313552-33-9) is a chemical compound with molecular formula C13H16N4O4S and molecular weight 324.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
Also Known As: BAS 00316212, ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate, ethyl {[3-methyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetate, ethyl 2-((7-allyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate, ethyl 2-{[3-methyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetate
| Molecular Formula | C13H16N4O4S |
|---|---|
| Molecular Weight | 324.09 g/mol |
| LogP | 0.2645 |
| Topological Polar Surface Area | 98.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 324.08923 |
| Heavy Atoms | 22 |
| Complexity | 832.90326 |
Chemical Identifiers
| CAS Number | 313552-33-9 |
|---|---|
| SMILES | CCOC(=O)CSC1=NC2=C(N1CC=C)C(=O)NC(=O)N2C |
Product Overview
Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate (CAS 313552-33-9), with molecular formula C13H16N4O4S and molecular weight 324.09 g/mol. IUPAC: ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate.
Chemical Property Profile of Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
Property Insights of Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
The XLogP value of 0.2645 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate. The TPSA of 98.98 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate. Following Lipinski's Rule of Five, Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-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 Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
The CAS number of Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate is 313552-33-9.
What is the molecular formula of Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
The molecular formula of Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate is C13H16N4O4S.
What is the molecular weight of Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
The molecular weight of Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate is 324.09 g/mol.
Where can I buy Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
You can request a quote for Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-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 Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.