S-adenosyl-1,12-diamino-3-thio-9-azadodecane
TL;DR: S-adenosyl-1,12-diamino-3-thio-9-azadodecane (CAS 118436-57-0) is a chemical compound with molecular formula C21H38N8O3S and molecular weight 482.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4R,5R)-2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Also Known As: Adodatad, S-Adenosyl-1,12-diamino-3-thio-9-azadodecane, (2S,3S,4R,5R)-2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol, Adenosine, 5'-S-(1-(2-aminoethyl)-6-((3-aminopropyl)amino)hexyl)-5'-thio-, 5'-S-{1-Amino-8-[(3-aminopropyl)amino]octan-3-yl}-5'-thioadenosine
| Molecular Formula | C21H38N8O3S |
|---|---|
| Molecular Weight | 482.28 g/mol |
| LogP | -0.0229 |
| Topological Polar Surface Area | 183.38 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 15 |
| Exact Mass | 482.27875 |
| Heavy Atoms | 33 |
| Complexity | 840.9427 |
Chemical Identifiers
| CAS Number | 118436-57-0 |
|---|---|
| SMILES | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(CCCCCNCCCN)CCN)O)O)N |
Product Overview
S-adenosyl-1,12-diamino-3-thio-9-azadodecane (CAS 118436-57-0), with molecular formula C21H38N8O3S and molecular weight 482.28 g/mol. IUPAC: (2S,3S,4R,5R)-2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.
Chemical Property Profile of S-adenosyl-1,12-diamino-3-thio-9-azadodecane
Property Insights of S-adenosyl-1,12-diamino-3-thio-9-azadodecane
The XLogP value of -0.0229 indicates that S-adenosyl-1,12-diamino-3-thio-9-azadodecane is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 183.38 Ų indicates high polarity, suggesting S-adenosyl-1,12-diamino-3-thio-9-azadodecane may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S-adenosyl-1,12-diamino-3-thio-9-azadodecane has 6 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S-adenosyl-1,12-diamino-3-thio-9-azadodecane?
The CAS number of S-adenosyl-1,12-diamino-3-thio-9-azadodecane is 118436-57-0.
What is the molecular formula of S-adenosyl-1,12-diamino-3-thio-9-azadodecane?
The molecular formula of S-adenosyl-1,12-diamino-3-thio-9-azadodecane is C21H38N8O3S.
What is the molecular weight of S-adenosyl-1,12-diamino-3-thio-9-azadodecane?
The molecular weight of S-adenosyl-1,12-diamino-3-thio-9-azadodecane is 482.28 g/mol.
Where can I buy S-adenosyl-1,12-diamino-3-thio-9-azadodecane?
You can request a quote for S-adenosyl-1,12-diamino-3-thio-9-azadodecane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-adenosyl-1,12-diamino-3-thio-9-azadodecane?
Yes, KEHONG BIO provides custom synthesis services for S-adenosyl-1,12-diamino-3-thio-9-azadodecane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.