UPCMLD0ENAT5835047:001
TL;DR: UPCMLD0ENAT5835047:001 (CAS 685860-49-5) is a chemical compound with molecular formula C22H26N6O3S and molecular weight 454.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
Also Known As: UPCMLD0ENAT5835047:001, 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione, 7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-8-(3,5-dimethylpiperidin-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione, 7-(2-benzoxazol-2-ylthioethyl)-8-(3,5-dimethylpiperidyl)-3-methyl-1,3,7-trihyd ropurine-2,6-dione
| Molecular Formula | C22H26N6O3S |
|---|---|
| Molecular Weight | 454.18 g/mol |
| LogP | 2.8391 |
| Topological Polar Surface Area | 101.95 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 454.1787 |
| Heavy Atoms | 32 |
| Complexity | 1357.4348 |
Chemical Identifiers
| CAS Number | 685860-49-5 |
|---|---|
| SMILES | CC1CC(CN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)C |
Product Overview
UPCMLD0ENAT5835047:001 (CAS 685860-49-5), with molecular formula C22H26N6O3S and molecular weight 454.18 g/mol. IUPAC: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione.
Chemical Property Profile of UPCMLD0ENAT5835047:001
Property Insights of UPCMLD0ENAT5835047:001
The XLogP value of 2.8391 suggests moderate lipophilicity, balancing water solubility and membrane permeability for UPCMLD0ENAT5835047:001. The TPSA of 101.95 Ų falls within the moderate polarity range, balancing permeability and solubility for UPCMLD0ENAT5835047:001. Following Lipinski's Rule of Five, UPCMLD0ENAT5835047:001 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 UPCMLD0ENAT5835047:001?
The CAS number of UPCMLD0ENAT5835047:001 is 685860-49-5.
What is the molecular formula of UPCMLD0ENAT5835047:001?
The molecular formula of UPCMLD0ENAT5835047:001 is C22H26N6O3S.
What is the molecular weight of UPCMLD0ENAT5835047:001?
The molecular weight of UPCMLD0ENAT5835047:001 is 454.18 g/mol.
Where can I buy UPCMLD0ENAT5835047:001?
You can request a quote for UPCMLD0ENAT5835047:001 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for UPCMLD0ENAT5835047:001?
Yes, KEHONG BIO provides custom synthesis services for UPCMLD0ENAT5835047:001 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.