RefChem:79997
TL;DR: RefChem:79997 (CAS 781-38-4) is a chemical compound with molecular formula C39H50N12O11 and molecular weight 862.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,4R,5R)-5-[6-[2-[[9-[(2R,3R,4R,5R)-3-(2-acetamidopentanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 2-[(2R)-2-aminopropyl]benzoate
Also Known As: Sid 769271, KST-1A8211, 2'(3')-O-(N-Acetyl)-L-leucyl-2'(3')-O-L-phenylalanyl-(1,2-diadenosin-N(6)-yl)ethane, [(2R,3S,4R,5R)-5-[6-[2-[[9-[(2R,3R,4R,5R)-3-(2-acetamidopentanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 2-[(2R)-2-aminopropyl]benzoate, [(2r,3s,4r,5r)-5-(6-{[2-({9-[(2r,3r,4r,5r)-3-{[2-(acetylamino)pentanoyl]oxy}-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9h-purin-6-yl}amino)ethyl]amino}-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl 2-[(2r)-2-aminopropyl]benzoate(non-preferred name)
| Molecular Formula | C39H50N12O11 |
|---|---|
| Molecular Weight | 862.37 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 318.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 20 |
| Exact Mass | 862.3722 |
| Heavy Atoms | 62 |
| Complexity | 1500.0 |
Chemical Identifiers
| CAS Number | 781-38-4 |
|---|---|
| SMILES | CCCC(C(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCNC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7C[C@@H](C)N)O)O)CO)O)NC(=O)C |
| InChIKey | BRDWGVXYNVQPKN-GODPYPPRSA-N |
Product Overview
RefChem:79997 (CAS 781-38-4), with molecular formula C39H50N12O11 and molecular weight 862.37 g/mol. IUPAC: [(2R,3S,4R,5R)-5-[6-[2-[[9-[(2R,3R,4R,5R)-3-(2-acetamidopentanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 2-[(2R)-2-aminopropyl]benzoate.
Chemical Property Profile of RefChem:79997
Property Insights of RefChem:79997
The XLogP value of -0.1 indicates that RefChem:79997 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 318.0 Ų indicates high polarity, suggesting RefChem:79997 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:79997 has 8 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:79997?
The CAS number of RefChem:79997 is 781-38-4.
What is the molecular formula of RefChem:79997?
The molecular formula of RefChem:79997 is C39H50N12O11.
What is the molecular weight of RefChem:79997?
The molecular weight of RefChem:79997 is 862.37 g/mol.
Where can I buy RefChem:79997?
You can request a quote for RefChem:79997 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:79997?
Yes, KEHONG BIO provides custom synthesis services for RefChem:79997 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.