RefChem:199205
TL;DR: RefChem:199205 (CAS 6466-30-4) is a chemical compound with molecular formula C18H22N8O2S2 and molecular weight 446.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Also Known As: NCIStruc1_001561, NCIStruc2_001650, Theophylline, 8,8'-tetramethylenebis(2-thio-, 8,8-Tetramethylene-bis-(2-thiotheophylline), NCI60_042138
| Molecular Formula | C18H22N8O2S2 |
|---|---|
| Molecular Weight | 446.13 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 169.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 446.1307 |
| Heavy Atoms | 30 |
| Complexity | 704.0 |
Chemical Identifiers
| CAS Number | 6466-30-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CCCCC3=NC4=C(N3)C(=O)N(C(=S)N4C)C |
| InChIKey | NSONFMCGPFMALE-UHFFFAOYSA-N |
Product Overview
RefChem:199205 (CAS 6466-30-4), with molecular formula C18H22N8O2S2 and molecular weight 446.13 g/mol. IUPAC: 8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of RefChem:199205
Property Insights of RefChem:199205
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:199205. The TPSA of 169.0 Ų indicates high polarity, suggesting RefChem:199205 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:199205 has 2 hydrogen bond donor(s) and 6 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 RefChem:199205?
The CAS number of RefChem:199205 is 6466-30-4.
What is the molecular formula of RefChem:199205?
The molecular formula of RefChem:199205 is C18H22N8O2S2.
What is the molecular weight of RefChem:199205?
The molecular weight of RefChem:199205 is 446.13 g/mol.
Where can I buy RefChem:199205?
You can request a quote for RefChem:199205 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:199205?
Yes, KEHONG BIO provides custom synthesis services for RefChem:199205 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.