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Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate
TL;DR: Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate (CAS 491614-98-3) is a chemical compound with molecular formula C19H20N4O4S and molecular weight 400.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate
Also Known As: starbld0005231, AB01281042-01, benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate, Benzyl 2-((3-methyl-7-(2-methylallyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate, benzyl 2-{[3-methyl-7-(2-methylprop-2-en-1-yl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetate
| Molecular Formula | C19H20N4O4S |
|---|---|
| Molecular Weight | 400.12 g/mol |
| LogP | 1.8349 |
| Topological Polar Surface Area | 98.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 400.1205 |
| Heavy Atoms | 28 |
| Complexity | 1144.4354 |
Chemical Identifiers
| CAS Number | 491614-98-3 |
|---|---|
| SMILES | CC(=C)CN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C |
Product Overview
Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate (CAS 491614-98-3), with molecular formula C19H20N4O4S and molecular weight 400.12 g/mol. IUPAC: benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate.
Chemical Property Profile of Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate
Property Insights of Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate
The XLogP value of 1.8349 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate. The TPSA of 98.98 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate. Following Lipinski's Rule of Five, Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-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 Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate?
The CAS number of Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate is 491614-98-3.
What is the molecular formula of Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate?
The molecular formula of Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate is C19H20N4O4S.
What is the molecular weight of Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate?
The molecular weight of Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate is 400.12 g/mol.
Where can I buy Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate?
You can request a quote for Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-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-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.