BAS 00552986
TL;DR: BAS 00552986 (CAS 313470-79-0) is a chemical compound with molecular formula C17H17N5O5S and molecular weight 403.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-7-propan-2-ylpurine-2,6-dione
Also Known As: BAS 00552986, 7-isopropyl-3-methyl-8-((2-(4-nitrophenyl)-2-oxoethyl)thio)-1H-purine-2,6(3H,7H)-dione, F0373-0838, 3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-7-propan-2-ylpurine-2,6-dione, 3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C17H17N5O5S |
|---|---|
| Molecular Weight | 403.10 g/mol |
| LogP | 1.8874 |
| Topological Polar Surface Area | 132.89 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 403.09503 |
| Heavy Atoms | 28 |
| Complexity | 1189.599 |
Chemical Identifiers
| CAS Number | 313470-79-0 |
|---|---|
| SMILES | CC(C)N1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C |
Product Overview
BAS 00552986 (CAS 313470-79-0), with molecular formula C17H17N5O5S and molecular weight 403.10 g/mol. IUPAC: 3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-7-propan-2-ylpurine-2,6-dione.
Chemical Property Profile of BAS 00552986
Property Insights of BAS 00552986
The XLogP value of 1.8874 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00552986. The TPSA of 132.89 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00552986. Following Lipinski's Rule of Five, BAS 00552986 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 BAS 00552986?
The CAS number of BAS 00552986 is 313470-79-0.
What is the molecular formula of BAS 00552986?
The molecular formula of BAS 00552986 is C17H17N5O5S.
What is the molecular weight of BAS 00552986?
The molecular weight of BAS 00552986 is 403.10 g/mol.
Where can I buy BAS 00552986?
You can request a quote for BAS 00552986 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00552986?
Yes, KEHONG BIO provides custom synthesis services for BAS 00552986 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.