NCIStruc1_001455
TL;DR: NCIStruc1_001455 (CAS 6493-00-1) is a chemical compound with molecular formula C17H15N5O3S2 and molecular weight 401.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[(1,3-dimethyl-2-oxo-6-sulfanylidene-7H-purin-8-yl)sulfanyl]ethyl]isoindole-1,3-dione
Also Known As: NCIStruc1_001455, NCIStruc2_001644, NCI60_042237, 2-[2-[(1,3-dimethyl-2-oxo-6-sulfanylidene-7H-purin-8-yl)sulf, 2-(2-((1,3-dimethyl-2-oxo-6-thioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)thio)ethyl)-1H-isoindole-1,3(2H)-dione
| Molecular Formula | C17H15N5O3S2 |
|---|---|
| Molecular Weight | 401.06 g/mol |
| LogP | 1.71789 |
| Topological Polar Surface Area | 92.99 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 401.06165 |
| Heavy Atoms | 27 |
| Complexity | 1188.5125 |
Chemical Identifiers
| CAS Number | 6493-00-1 |
|---|---|
| SMILES | CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3C(=O)C4=CC=CC=C4C3=O |
Product Overview
NCIStruc1_001455 (CAS 6493-00-1), with molecular formula C17H15N5O3S2 and molecular weight 401.06 g/mol. IUPAC: 2-[2-[(1,3-dimethyl-2-oxo-6-sulfanylidene-7H-purin-8-yl)sulfanyl]ethyl]isoindole-1,3-dione.
Chemical Property Profile of NCIStruc1_001455
Property Insights of NCIStruc1_001455
The XLogP value of 1.71789 suggests moderate lipophilicity, balancing water solubility and membrane permeability for NCIStruc1_001455. The TPSA of 92.99 Ų falls within the moderate polarity range, balancing permeability and solubility for NCIStruc1_001455. Following Lipinski's Rule of Five, NCIStruc1_001455 has 1 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 NCIStruc1_001455?
The CAS number of NCIStruc1_001455 is 6493-00-1.
What is the molecular formula of NCIStruc1_001455?
The molecular formula of NCIStruc1_001455 is C17H15N5O3S2.
What is the molecular weight of NCIStruc1_001455?
The molecular weight of NCIStruc1_001455 is 401.06 g/mol.
Where can I buy NCIStruc1_001455?
You can request a quote for NCIStruc1_001455 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_001455?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_001455 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.