CTK3J8618
TL;DR: CTK3J8618 (CAS 10018-94-7) is a chemical compound with molecular formula C29H48N7O17P3S and molecular weight 891.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-enethioate
Also Known As: Coenzyme A,S-(2E)-2-octenoate, S-(2E)-2-octenoate Coenzyme A, S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-enethioate, S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate, S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} oct-2-enethioate
| Molecular Formula | C29H48N7O17P3S |
|---|---|
| Molecular Weight | 891.20 g/mol |
| LogP | -2.8 |
| Topological Polar Surface Area | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 25 |
| Exact Mass | 891.20404 |
| Heavy Atoms | 57 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 10018-94-7 |
|---|---|
| SMILES | CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
| InChIKey | CPSDNAXXKWVYIY-FFJUWABQSA-N |
Product Overview
CTK3J8618 (CAS 10018-94-7), with molecular formula C29H48N7O17P3S and molecular weight 891.20 g/mol. IUPAC: S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-enethioate.
Chemical Property Profile of CTK3J8618
Property Insights of CTK3J8618
The XLogP value of -2.8 indicates that CTK3J8618 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 389.0 Ų indicates high polarity, suggesting CTK3J8618 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, CTK3J8618 has 9 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of CTK3J8618?
The CAS number of CTK3J8618 is 10018-94-7.
What is the molecular formula of CTK3J8618?
The molecular formula of CTK3J8618 is C29H48N7O17P3S.
What is the molecular weight of CTK3J8618?
The molecular weight of CTK3J8618 is 891.20 g/mol.
Where can I buy CTK3J8618?
You can request a quote for CTK3J8618 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CTK3J8618?
Yes, KEHONG BIO provides custom synthesis services for CTK3J8618 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.