1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate
TL;DR: 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate (CAS 108954-88-7) is a chemical compound with molecular formula C14H15N5O4 and molecular weight 317.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pyridine-3-carboxylic acid;1,3,7-trimethylpurine-2,6-dione
Also Known As: 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate, 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; pyridine-3-carboxylic acid, pyridine-3-carboxylic acid; 1,3,7-trimethylpurine-2,6-dione, nicotinic acid compound with 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1), pyridine-3-carboxylic acid- 1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione(1:1)
| Molecular Formula | C14H15N5O4 |
|---|---|
| Molecular Weight | 317.11 g/mol |
| LogP | -0.2495 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 317.1124 |
| Heavy Atoms | 23 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 108954-88-7 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC(=CN=C1)C(=O)O |
| InChIKey | TZKYBPSTDIWTEC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate (CAS 108954-88-7), with molecular formula C14H15N5O4 and molecular weight 317.11 g/mol. IUPAC: pyridine-3-carboxylic acid;1,3,7-trimethylpurine-2,6-dione.
Chemical Property Profile of 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate
Property Insights of 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate
The XLogP value of -0.2495 indicates that 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate. Following Lipinski's Rule of Five, 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate 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 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate?
The CAS number of 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate is 108954-88-7.
What is the molecular formula of 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate?
The molecular formula of 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate is C14H15N5O4.
What is the molecular weight of 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate?
The molecular weight of 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate is 317.11 g/mol.
Where can I buy 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate?
You can request a quote for 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate?
Yes, KEHONG BIO provides custom synthesis services for 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.