NCIStruc1_001371
TL;DR: NCIStruc1_001371 (CAS 6493-44-3) 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)-6-sulfanylidene-7H-purin-2-one
Also Known As: NCIStruc1_001371, NCIStruc2_001232, Theophylline, 8-(3-pyridylmethyl)thio-6-thio-, 6-Thio-8-(3'-pyridylmethyl)thiotheophylline, NCI60_042191
| Molecular Formula | C13H13N5OS2 |
|---|---|
| Molecular Weight | 319.06 g/mol |
| LogP | 2.01689 |
| Topological Polar Surface Area | 68.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 319.05615 |
| Heavy Atoms | 21 |
| Complexity | 909.9417 |
Chemical Identifiers
| CAS Number | 6493-44-3 |
|---|---|
| SMILES | CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC3=CN=CC=C3 |
Product Overview
NCIStruc1_001371 (CAS 6493-44-3), with molecular formula C13H13N5OS2 and molecular weight 319.06 g/mol. IUPAC: 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.
Chemical Property Profile of NCIStruc1_001371
Property Insights of NCIStruc1_001371
The XLogP value of 2.01689 suggests moderate lipophilicity, balancing water solubility and membrane permeability for NCIStruc1_001371. The TPSA of 68.5 Ų falls within the moderate polarity range, balancing permeability and solubility for NCIStruc1_001371. Following Lipinski's Rule of Five, NCIStruc1_001371 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 NCIStruc1_001371?
The CAS number of NCIStruc1_001371 is 6493-44-3.
What is the molecular formula of NCIStruc1_001371?
The molecular formula of NCIStruc1_001371 is C13H13N5OS2.
What is the molecular weight of NCIStruc1_001371?
The molecular weight of NCIStruc1_001371 is 319.06 g/mol.
Where can I buy NCIStruc1_001371?
You can request a quote for NCIStruc1_001371 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_001371?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_001371 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.