3-Chloroacetylpyridine-adenine dinucleotide
TL;DR: 3-Chloroacetylpyridine-adenine dinucleotide (CAS 39938-03-9) is a chemical compound with molecular formula C22H27ClN6O14P2 and molecular weight 696.07 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-(2-chloroacetyl)pyridin-1-ium-1-yl]-4-hydroxyoxolan-3-olate
Also Known As: CAPAD, 3-Chloroacetylpyridine-adenine dinucleotide, (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-(2-chloroacetyl)pyridin-1-ium-1-yl]-4-hydroxyoxolan-3-olate, Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(chloroacetyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt, Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(chloroacetyl)-1-beta-D-ribofuranosylpyridium hydroxide, inner salt
| Molecular Formula | C22H27ClN6O14P2 |
|---|---|
| Molecular Weight | 696.07 g/mol |
| LogP | -2.3253 |
| Topological Polar Surface Area | 295.07 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 12 |
| Exact Mass | 696.0749 |
| Heavy Atoms | 45 |
| Complexity | 1650.4681 |
Chemical Identifiers
| CAS Number | 39938-03-9 |
|---|---|
| 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(=O)CCl |
Product Overview
3-Chloroacetylpyridine-adenine dinucleotide (CAS 39938-03-9), with molecular formula C22H27ClN6O14P2 and molecular weight 696.07 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-(2-chloroacetyl)pyridin-1-ium-1-yl]-4-hydroxyoxolan-3-olate.
Chemical Property Profile of 3-Chloroacetylpyridine-adenine dinucleotide
Property Insights of 3-Chloroacetylpyridine-adenine dinucleotide
The XLogP value of -2.3253 indicates that 3-Chloroacetylpyridine-adenine dinucleotide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 295.07 Ų indicates high polarity, suggesting 3-Chloroacetylpyridine-adenine dinucleotide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-Chloroacetylpyridine-adenine dinucleotide has 6 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 3-Chloroacetylpyridine-adenine dinucleotide?
The CAS number of 3-Chloroacetylpyridine-adenine dinucleotide is 39938-03-9.
What is the molecular formula of 3-Chloroacetylpyridine-adenine dinucleotide?
The molecular formula of 3-Chloroacetylpyridine-adenine dinucleotide is C22H27ClN6O14P2.
What is the molecular weight of 3-Chloroacetylpyridine-adenine dinucleotide?
The molecular weight of 3-Chloroacetylpyridine-adenine dinucleotide is 696.07 g/mol.
Where can I buy 3-Chloroacetylpyridine-adenine dinucleotide?
You can request a quote for 3-Chloroacetylpyridine-adenine dinucleotide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloroacetylpyridine-adenine dinucleotide?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloroacetylpyridine-adenine dinucleotide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.