UPCMLD0ENAT5835031:001
TL;DR: UPCMLD0ENAT5835031:001 (CAS 685860-45-1) is a chemical compound with molecular formula C21H24N6O3S and molecular weight 440.16 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]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
Also Known As: UPCMLD0ENAT5835031:001, BAS 08333498, BRD-K25463625-001-03-5, 7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-3-methyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione, 7-[2-(Benzooxazol-2-ylsulfanyl)-ethyl]-3-methyl-8-(4-methyl-piperidin-1-yl)-3,7-dihydro-purine-2,6-dione
| Molecular Formula | C21H24N6O3S |
|---|---|
| Molecular Weight | 440.16 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 440.16306 |
| Heavy Atoms | 31 |
| Complexity | 690.0 |
Chemical Identifiers
| CAS Number | 685860-45-1 |
|---|---|
| SMILES | CC1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C |
| InChIKey | XSBYVAQJKNIKNL-UHFFFAOYSA-N |
Product Overview
UPCMLD0ENAT5835031:001 (CAS 685860-45-1), with molecular formula C21H24N6O3S and molecular weight 440.16 g/mol. IUPAC: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.
Chemical Property Profile of UPCMLD0ENAT5835031:001
Property Insights of UPCMLD0ENAT5835031:001
The XLogP value of 3.4 indicates that UPCMLD0ENAT5835031:001 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for UPCMLD0ENAT5835031:001. Following Lipinski's Rule of Five, UPCMLD0ENAT5835031:001 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 UPCMLD0ENAT5835031:001?
The CAS number of UPCMLD0ENAT5835031:001 is 685860-45-1.
What is the molecular formula of UPCMLD0ENAT5835031:001?
The molecular formula of UPCMLD0ENAT5835031:001 is C21H24N6O3S.
What is the molecular weight of UPCMLD0ENAT5835031:001?
The molecular weight of UPCMLD0ENAT5835031:001 is 440.16 g/mol.
Where can I buy UPCMLD0ENAT5835031:001?
You can request a quote for UPCMLD0ENAT5835031:001 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for UPCMLD0ENAT5835031:001?
Yes, KEHONG BIO provides custom synthesis services for UPCMLD0ENAT5835031:001 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.