2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD
TL;DR: 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD (CAS 95754-66-8) is a chemical compound with molecular formula C26H38N9O18P3 and molecular weight 857.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-4-[[3-(2-aminoethylamino)-3-oxopropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
Also Known As: Aecep-NAD, 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD, Adenosine 5'-(trihydrogen diphosphate), 3-(2-(4-azido-3-(iodo-125I)phenyl)ethyl)-8-(4-(4-fluorophenyl)-4-oxobutyl)-1-phenyl-, (6R-(3(1S*,2R*),6alpha,7beta(R*)))-, (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-4-[[3-(2-aminoethylamino)-3-oxopropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
| Molecular Formula | C26H38N9O18P3 |
|---|---|
| Molecular Weight | 857.15 g/mol |
| LogP | -9.4 |
| Topological Polar Surface Area | 412.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 19 |
| Exact Mass | 857.1548 |
| Heavy Atoms | 56 |
| Complexity | 1510.0 |
Chemical Identifiers
| CAS Number | 95754-66-8 |
|---|---|
| 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)OP(=O)(O)OCCC(=O)NCCN)O)O)[O-])C(=O)N |
| InChIKey | YQVZUYBHAGANLS-RZIBPTNISA-N |
Product Overview
2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD (CAS 95754-66-8), with molecular formula C26H38N9O18P3 and molecular weight 857.15 g/mol. IUPAC: (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-4-[[3-(2-aminoethylamino)-3-oxopropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate.
Chemical Property Profile of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD
Property Insights of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD
The XLogP value of -9.4 indicates that 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 412.0 Ų indicates high polarity, suggesting 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD has 9 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD?
The CAS number of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD is 95754-66-8.
What is the molecular formula of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD?
The molecular formula of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD is C26H38N9O18P3.
What is the molecular weight of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD?
The molecular weight of 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD is 857.15 g/mol.
Where can I buy 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD?
You can request a quote for 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD?
Yes, KEHONG BIO provides custom synthesis services for 2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.