3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate
TL;DR: 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate (CAS 104693-47-2) is a chemical compound with molecular formula C38H61N12O21P3S2 and molecular weight 1178.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,4R,5S)-5-[6-amino-3-[[6-amino-9-[(2S,3R,4S,5R)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[6-(propanoylamino)hexanoyloxy]oxolan-2-yl]-4H-purin-3-yl]disulfanyl]-4H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 6-(propanoylamino)hexanoate
Also Known As: 3'-Bis22ATP, 3,3'-Dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate, [(2R,3S,4R,5S)-5-[6-amino-3-[[6-amino-9-[(2S,3R,4S,5R)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[6-(propanoylamino)hexanoyloxy]oxolan-2-yl]-4H-purin-3-yl]disulfanyl]-4H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 6-(propanoylamino)hexanoate, [(2R,3S,4R,5S)-5-[6-amino-3-[[6-amino-9-[(2S,3R,4S,5R)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[6-(propanoylamino)hexanoyloxy]oxolan-2-yl]-4H-purin-3-yl]disulfanyl]-4H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan
| Molecular Formula | C38H61N12O21P3S2 |
|---|---|
| Molecular Weight | 1178.27 g/mol |
| LogP | -7.0 |
| Topological Polar Surface Area | 515.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 29 |
| Rotatable Bonds | 31 |
| Exact Mass | 1178.2728 |
| Heavy Atoms | 76 |
| Complexity | 2460.0 |
Chemical Identifiers
| CAS Number | 104693-47-2 |
|---|---|
| SMILES | CCC(=O)NCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)N2C=NC3=C(N=CN(C32)SSN4C=NC(=C5C4N(C=N5)[C@@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCNC(=O)CC)O)N)N)CO |
| InChIKey | QUIKTLUMMZOFEM-AHPLQVIFSA-N |
Product Overview
3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate (CAS 104693-47-2), with molecular formula C38H61N12O21P3S2 and molecular weight 1178.27 g/mol. IUPAC: [(2R,3S,4R,5S)-5-[6-amino-3-[[6-amino-9-[(2S,3R,4S,5R)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[6-(propanoylamino)hexanoyloxy]oxolan-2-yl]-4H-purin-3-yl]disulfanyl]-4H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 6-(propanoylamino)hexanoate.
Chemical Property Profile of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate
Property Insights of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate
The XLogP value of -7.0 indicates that 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 515.0 Ų indicates high polarity, suggesting 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate has 11 hydrogen bond donor(s) and 29 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate?
The CAS number of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate is 104693-47-2.
What is the molecular formula of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate?
The molecular formula of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate is C38H61N12O21P3S2.
What is the molecular weight of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate?
The molecular weight of 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate is 1178.27 g/mol.
Where can I buy 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate?
You can request a quote for 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate?
Yes, KEHONG BIO provides custom synthesis services for 3,3'-dithiobis(3'-O-6-(propionylamino)hexanoyl)adenosine 5'-triphosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.