β-氰乙基-腺苷5'-(1-硫代二磷酸)
TL;DR: β-氰乙基-腺苷5'-(1-硫代二磷酸) (CAS 81655-27-8) is a chemical compound with molecular formula C13H18N6O9P2S and molecular weight 496.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
β-氰乙基-腺苷5'-(1-硫代二磷酸)
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate
Also Known As: Ceatdp, beta-Cyanoethyl-ADP alpha-S, beta-Cyanoethyl-adenosine 5'-(1-thiodiphosphate), [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate, Adenosine, 5'-P'-ester with thiodiphosphoric acid ((HO)2P(O)OP(S)(OH)2) P-(2-cyanoethyl) ester
| Molecular Formula | C13H18N6O9P2S |
|---|---|
| Molecular Weight | 496.03 g/mol |
| LogP | -2.7 |
| Topological Polar Surface Area | 260.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 9 |
| Exact Mass | 496.0331 |
| Heavy Atoms | 31 |
| Complexity | 788.0 |
Chemical Identifiers
| CAS Number | 81655-27-8 |
|---|---|
| SMILES | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OP(=O)(O)OCCC#N)O)O)N |
| InChIKey | JOYCYBBHTRKFTI-PAMZGVKKSA-N |
Product Overview
β-氰乙基-腺苷5'-(1-硫代二磷酸) (CAS 81655-27-8), with molecular formula C13H18N6O9P2S and molecular weight 496.03 g/mol. IUPAC: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate.
Chemical Property Profile of β-氰乙基-腺苷5'-(1-硫代二磷酸)
Property Insights of β-氰乙基-腺苷5'-(1-硫代二磷酸)
The XLogP value of -2.7 indicates that β-氰乙基-腺苷5'-(1-硫代二磷酸) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 260.0 Ų indicates high polarity, suggesting β-氰乙基-腺苷5'-(1-硫代二磷酸) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, β-氰乙基-腺苷5'-(1-硫代二磷酸) has 5 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of β-氰乙基-腺苷5'-(1-硫代二磷酸)?
The CAS number of β-氰乙基-腺苷5'-(1-硫代二磷酸) is 81655-27-8.
What is the molecular formula of β-氰乙基-腺苷5'-(1-硫代二磷酸)?
The molecular formula of β-氰乙基-腺苷5'-(1-硫代二磷酸) is C13H18N6O9P2S.
What is the molecular weight of β-氰乙基-腺苷5'-(1-硫代二磷酸)?
The molecular weight of β-氰乙基-腺苷5'-(1-硫代二磷酸) is 496.03 g/mol.
Where can I buy β-氰乙基-腺苷5'-(1-硫代二磷酸)?
You can request a quote for β-氰乙基-腺苷5'-(1-硫代二磷酸) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for β-氰乙基-腺苷5'-(1-硫代二磷酸)?
Yes, KEHONG BIO provides custom synthesis services for β-氰乙基-腺苷5'-(1-硫代二磷酸) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.