AB00686318-01
TL;DR: AB00686318-01 (CAS 672944-93-3) is a chemical compound with molecular formula C20H21N7O2S2 and molecular weight 455.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
Also Known As: AB00686318-01, 3-methyl-7-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-8-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione, 8-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-7-(2-((5-methyl-1,3,4-thiadiazol-2-yl)thio)ethyl)-1H-purine-2,6(3H,7H)-dione, 8-(3,4-dihydroisoquinolin-2(1H)-yl)-6-hydroxy-3-methyl-7-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3,7-dihydro-2H-purin-2-one
| Molecular Formula | C20H21N7O2S2 |
|---|---|
| Molecular Weight | 455.12 g/mol |
| LogP | 1.93822 |
| Topological Polar Surface Area | 101.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 455.1198 |
| Heavy Atoms | 31 |
| Complexity | 1384.4304 |
Chemical Identifiers
| CAS Number | 672944-93-3 |
|---|---|
| SMILES | CC1=NN=C(S1)SCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C |
Product Overview
AB00686318-01 (CAS 672944-93-3), with molecular formula C20H21N7O2S2 and molecular weight 455.12 g/mol. IUPAC: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.
Chemical Property Profile of AB00686318-01
Property Insights of AB00686318-01
The XLogP value of 1.93822 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AB00686318-01. The TPSA of 101.7 Ų falls within the moderate polarity range, balancing permeability and solubility for AB00686318-01. Following Lipinski's Rule of Five, AB00686318-01 has 1 hydrogen bond donor(s) and 8 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 AB00686318-01?
The CAS number of AB00686318-01 is 672944-93-3.
What is the molecular formula of AB00686318-01?
The molecular formula of AB00686318-01 is C20H21N7O2S2.
What is the molecular weight of AB00686318-01?
The molecular weight of AB00686318-01 is 455.12 g/mol.
Where can I buy AB00686318-01?
You can request a quote for AB00686318-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00686318-01?
Yes, KEHONG BIO provides custom synthesis services for AB00686318-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.