Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
TL;DR: Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (CAS 886904-67-2) is a chemical compound with molecular formula C17H18N4O4S and molecular weight 374.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
Also Known As: benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate, F2599-0091, benzyl 2-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetate, benzyl [(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)thio]acetate, benzyl 2-((1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)thio)acetate
| Molecular Formula | C17H18N4O4S |
|---|---|
| Molecular Weight | 374.10 g/mol |
| LogP | 0.8062 |
| Topological Polar Surface Area | 88.12 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 374.1049 |
| Heavy Atoms | 26 |
| Complexity | 1082.0664 |
Chemical Identifiers
| CAS Number | 886904-67-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1SCC(=O)OCC3=CC=CC=C3 |
Product Overview
Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (CAS 886904-67-2), with molecular formula C17H18N4O4S and molecular weight 374.10 g/mol. IUPAC: benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.
Chemical Property Profile of Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
Property Insights of Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
The XLogP value of 0.8062 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate. The TPSA of 88.12 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate. Following Lipinski's Rule of Five, Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate has 0 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 Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The CAS number of Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is 886904-67-2.
What is the molecular formula of Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The molecular formula of Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is C17H18N4O4S.
What is the molecular weight of Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The molecular weight of Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is 374.10 g/mol.
Where can I buy Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
You can request a quote for Benzyl 2-(1,3,9-trimethyl-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 Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.