RefChem:1051957
TL;DR: RefChem:1051957 (CAS 6466-15-5) is a chemical compound with molecular formula C13H13N5OS2 and molecular weight 319.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one
Also Known As: Theophylline, 8-((3-pyridylmethyl)thio)-2-thio-, 8-((3-Pyridylmethyl)thio)-2-thiotheophylline, 8-[(3-Pyridylmethyl)thio]-2-thiotheophylline, Theophylline, 8-[(3-pyridylmethyl)thio]-2-thio-, 1,3-dimethyl-8-[(pyridin-3-ylmethyl)sulfanyl]-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one
| Molecular Formula | C13H13N5OS2 |
|---|---|
| Molecular Weight | 319.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 319.05615 |
| Heavy Atoms | 21 |
| Complexity | 435.0 |
Chemical Identifiers
| CAS Number | 6466-15-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SCC3=CN=CC=C3 |
| InChIKey | OCFFPNDSXCDKMN-UHFFFAOYSA-N |
Product Overview
RefChem:1051957 (CAS 6466-15-5), with molecular formula C13H13N5OS2 and molecular weight 319.06 g/mol. IUPAC: 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of RefChem:1051957
Property Insights of RefChem:1051957
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1051957. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1051957. Following Lipinski's Rule of Five, RefChem:1051957 has 1 hydrogen bond donor(s) and 5 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:1051957?
The CAS number of RefChem:1051957 is 6466-15-5.
What is the molecular formula of RefChem:1051957?
The molecular formula of RefChem:1051957 is C13H13N5OS2.
What is the molecular weight of RefChem:1051957?
The molecular weight of RefChem:1051957 is 319.06 g/mol.
Where can I buy RefChem:1051957?
You can request a quote for RefChem:1051957 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1051957?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1051957 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.