1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane
TL;DR: 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane (CAS 61379-43-9) is a chemical compound with molecular formula C17H17N5O6 and molecular weight 387.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyethyl pyridine-3-carboxylate
Also Known As: 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane, 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 2-((3-pyridinylcarbonyl)oxy)ethyl ester, 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyethyl pyridine-3-carboxylate, 2-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]oxy}ethyl pyridine-3-carboxylate, RefChem:311439
| Molecular Formula | C17H17N5O6 |
|---|---|
| Molecular Weight | 387.12 g/mol |
| LogP | -0.7711 |
| Topological Polar Surface Area | 127.31 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 387.1179 |
| Heavy Atoms | 28 |
| Complexity | 1144.5398 |
Chemical Identifiers
| CAS Number | 61379-43-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)OCCOC(=O)C3=CN=CC=C3 |
Product Overview
1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane (CAS 61379-43-9), with molecular formula C17H17N5O6 and molecular weight 387.12 g/mol. IUPAC: 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyethyl pyridine-3-carboxylate.
Chemical Property Profile of 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane
Property Insights of 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane
The XLogP value of -0.7711 indicates that 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 127.31 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane. Following Lipinski's Rule of Five, 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane has 0 hydrogen bond donor(s) and 8 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 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane?
The CAS number of 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane is 61379-43-9.
What is the molecular formula of 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane?
The molecular formula of 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane is C17H17N5O6.
What is the molecular weight of 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane?
The molecular weight of 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane is 387.12 g/mol.
Where can I buy 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane?
You can request a quote for 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane?
Yes, KEHONG BIO provides custom synthesis services for 1-(Theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.