3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester
TL;DR: 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester (CAS 94458-82-9) is a chemical compound with molecular formula C12H17N5O3 and molecular weight 279.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
Also Known As: Ahpa isobutyl ester, 3-(Adenin-9-yl)-2-hydroxypropanoic acid 2-methylpropyl ester, SID:87692433, 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester, butan-2-yl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
| Molecular Formula | C12H17N5O3 |
|---|---|
| Molecular Weight | 279.13 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 279.13315 |
| Heavy Atoms | 20 |
| Complexity | 343.0 |
Chemical Identifiers
| CAS Number | 94458-82-9 |
|---|---|
| SMILES | CCC(C)OC(=O)C(CN1C=NC2=C(N=CN=C21)N)O |
| InChIKey | NZGSPYJUPRILCT-UHFFFAOYSA-N |
Product Overview
3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester (CAS 94458-82-9), with molecular formula C12H17N5O3 and molecular weight 279.13 g/mol. IUPAC: butan-2-yl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate.
Chemical Property Profile of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester
Property Insights of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester. Following Lipinski's Rule of Five, 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester?
The CAS number of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester is 94458-82-9.
What is the molecular formula of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester?
The molecular formula of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester is C12H17N5O3.
What is the molecular weight of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester?
The molecular weight of 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester is 279.13 g/mol.
Where can I buy 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester?
You can request a quote for 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Adenin-9-yl-2-hydroxypropanoic acid isobutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.