9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine
TL;DR: 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine (CAS 94093-92-2) is a chemical compound with molecular formula C16H18N6O2S and molecular weight 358.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-butyl-6-[(4-nitrophenyl)methylsulfanyl]purin-2-amine
Also Known As: 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine, 9-butyl-6-[(4-nitrophenyl)methylsulfanyl]purin-2-amine, 9-butyl-6-[(4-nitrobenzyl)sulfanyl]-9H-purin-2-amine, 9-Butyl-6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-2-amine
| Molecular Formula | C16H18N6O2S |
|---|---|
| Molecular Weight | 358.12 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 358.1212 |
| Heavy Atoms | 25 |
| Complexity | 443.0 |
Chemical Identifiers
| CAS Number | 94093-92-2 |
|---|---|
| SMILES | CCCCN1C=NC2=C1N=C(N=C2SCC3=CC=C(C=C3)[N+](=O)[O-])N |
| InChIKey | SUMJYTWKVHRDRL-UHFFFAOYSA-N |
Product Overview
9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine (CAS 94093-92-2), with molecular formula C16H18N6O2S and molecular weight 358.12 g/mol. IUPAC: 9-butyl-6-[(4-nitrophenyl)methylsulfanyl]purin-2-amine.
Chemical Property Profile of 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine
Property Insights of 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine
The XLogP value of 3.1 indicates that 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.0 Ų indicates high polarity, suggesting 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine has 1 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 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine?
The CAS number of 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine is 94093-92-2.
What is the molecular formula of 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine?
The molecular formula of 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine is C16H18N6O2S.
What is the molecular weight of 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine?
The molecular weight of 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine is 358.12 g/mol.
Where can I buy 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine?
You can request a quote for 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine?
Yes, KEHONG BIO provides custom synthesis services for 9-Butyl-6-((4-nitrobenzyl)thio)-9H-purin-2-amine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.