3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate
TL;DR: 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate (CAS 85872-68-0) is a chemical compound with molecular formula C13H12N4O3 and molecular weight 272.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: AB01304223-01, 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione, AO-343/41780882, 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate, 8-(3-hydroxyphenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
| Molecular Formula | C13H12N4O3 |
|---|---|
| Molecular Weight | 272.09 g/mol |
| LogP | 0.3329 |
| Topological Polar Surface Area | 92.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 272.09094 |
| Heavy Atoms | 20 |
| Complexity | 932.91974 |
Chemical Identifiers
| CAS Number | 85872-68-0 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC(=CC=C3)O |
Product Overview
3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate (CAS 85872-68-0), with molecular formula C13H12N4O3 and molecular weight 272.09 g/mol. IUPAC: 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate
Property Insights of 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate
The XLogP value of 0.3329 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate. The TPSA of 92.91 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate. Following Lipinski's Rule of Five, 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate has 2 hydrogen bond donor(s) and 4 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 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate?
The CAS number of 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate is 85872-68-0.
What is the molecular formula of 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate?
The molecular formula of 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate is C13H12N4O3.
What is the molecular weight of 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate?
The molecular weight of 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate is 272.09 g/mol.
Where can I buy 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate?
You can request a quote for 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.