A3114/0131920
TL;DR: A3114/0131920 (CAS 682347-91-7) is a chemical compound with molecular formula C11H12N8O4S and molecular weight 352.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
Also Known As: A3114/0131920, 1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione, 1,3,7-trimethyl-8-[(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione, 1,3,7-trimethyl-8-((1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)thio)-1H-purine-2,6(3H,7H)-dione
| Molecular Formula | C11H12N8O4S |
|---|---|
| Molecular Weight | 352.07 g/mol |
| LogP | -0.8414 |
| Topological Polar Surface Area | 135.67 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 352.07022 |
| Heavy Atoms | 24 |
| Complexity | 1104.095 |
Chemical Identifiers
| CAS Number | 682347-91-7 |
|---|---|
| SMILES | CN1C2=C(N=C1SC3=NC(=NN3C)[N+](=O)[O-])N(C(=O)N(C2=O)C)C |
Product Overview
A3114/0131920 (CAS 682347-91-7), with molecular formula C11H12N8O4S and molecular weight 352.07 g/mol. IUPAC: 1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.
Chemical Property Profile of A3114/0131920
Property Insights of A3114/0131920
The XLogP value of -0.8414 indicates that A3114/0131920 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 135.67 Ų falls within the moderate polarity range, balancing permeability and solubility for A3114/0131920. Following Lipinski's Rule of Five, A3114/0131920 has 0 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 A3114/0131920?
The CAS number of A3114/0131920 is 682347-91-7.
What is the molecular formula of A3114/0131920?
The molecular formula of A3114/0131920 is C11H12N8O4S.
What is the molecular weight of A3114/0131920?
The molecular weight of A3114/0131920 is 352.07 g/mol.
Where can I buy A3114/0131920?
You can request a quote for A3114/0131920 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3114/0131920?
Yes, KEHONG BIO provides custom synthesis services for A3114/0131920 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.