Thionicotinamide adenine dinucleotide
TL;DR: Thionicotinamide adenine dinucleotide (CAS 4090-29-3) is a chemical compound with molecular formula C21H27N7O13P2S and molecular weight 679.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
Also Known As: Thio-NAD, Thionicotinamide nad, Thionicotinamide-NAD, Thionicotinamide adenine dinucleotide, Thionicotinamide-DPN
| Molecular Formula | C21H27N7O13P2S |
|---|---|
| Molecular Weight | 679.09 g/mol |
| LogP | -3.1126 |
| Topological Polar Surface Area | 304.02 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 11 |
| Exact Mass | 679.0863 |
| Heavy Atoms | 44 |
| Complexity | 1633.8174 |
Chemical Identifiers
| CAS Number | 4090-29-3 |
|---|---|
| SMILES | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)[O-])C(=S)N |
Product Overview
Thionicotinamide adenine dinucleotide (CAS 4090-29-3), with molecular formula C21H27N7O13P2S and molecular weight 679.09 g/mol. IUPAC: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate.
Chemical Property Profile of Thionicotinamide adenine dinucleotide
Property Insights of Thionicotinamide adenine dinucleotide
The XLogP value of -3.1126 indicates that Thionicotinamide adenine dinucleotide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 304.02 Ų indicates high polarity, suggesting Thionicotinamide adenine dinucleotide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thionicotinamide adenine dinucleotide has 7 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thionicotinamide adenine dinucleotide?
The CAS number of Thionicotinamide adenine dinucleotide is 4090-29-3.
What is the molecular formula of Thionicotinamide adenine dinucleotide?
The molecular formula of Thionicotinamide adenine dinucleotide is C21H27N7O13P2S.
What is the molecular weight of Thionicotinamide adenine dinucleotide?
The molecular weight of Thionicotinamide adenine dinucleotide is 679.09 g/mol.
Where can I buy Thionicotinamide adenine dinucleotide?
You can request a quote for Thionicotinamide adenine dinucleotide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thionicotinamide adenine dinucleotide?
Yes, KEHONG BIO provides custom synthesis services for Thionicotinamide adenine dinucleotide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.