Dyphylline nicotinate
TL;DR: Dyphylline nicotinate (CAS 80181-40-4) is a chemical compound with molecular formula C16H17N5O5 and molecular weight 359.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl] pyridine-3-carboxylate
Also Known As: Dyphylline nicotinate, Diprophylline nicotinate, [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl] pyridine-3-carboxylate, 3-Pyridinecarboxylic acid, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester, 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl pyridine-3-carboxylate
| Molecular Formula | C16H17N5O5 |
|---|---|
| Molecular Weight | 359.12 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 359.12296 |
| Heavy Atoms | 26 |
| Complexity | 573.0 |
Chemical Identifiers
| CAS Number | 80181-40-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)C3=CN=CC=C3)O |
| InChIKey | BOCRQEFIMUCXEE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dyphylline nicotinate (CAS 80181-40-4), with molecular formula C16H17N5O5 and molecular weight 359.12 g/mol. IUPAC: [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl] pyridine-3-carboxylate.
Chemical Property Profile of Dyphylline nicotinate
Property Insights of Dyphylline nicotinate
The XLogP value of -0.7 indicates that Dyphylline nicotinate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dyphylline nicotinate. Following Lipinski's Rule of Five, Dyphylline nicotinate has 1 hydrogen bond donor(s) and 7 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 Dyphylline nicotinate?
The CAS number of Dyphylline nicotinate is 80181-40-4.
What is the molecular formula of Dyphylline nicotinate?
The molecular formula of Dyphylline nicotinate is C16H17N5O5.
What is the molecular weight of Dyphylline nicotinate?
The molecular weight of Dyphylline nicotinate is 359.12 g/mol.
Where can I buy Dyphylline nicotinate?
You can request a quote for Dyphylline nicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dyphylline nicotinate?
Yes, KEHONG BIO provides custom synthesis services for Dyphylline nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.