8-Nitrotheophylline
TL;DR: 8-Nitrotheophylline (CAS 2099-73-2) is a chemical compound with molecular formula C7H7N5O4 and molecular weight 225.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-nitro-7H-purine-2,6-dione
Also Known As: 8-Nitrotheophylline, 1,3-Dimethyl-8-nitro-1H-purine-2,6(3H,9H)-dione, 2-Nitrotheophylline, 1,3-Dimethyl-8-nitro-3,7-dihydro-1H-purine-2,6-dione, 1,3-dimethyl-8-nitroxanthine
| Molecular Formula | C7H7N5O4 |
|---|---|
| Molecular Weight | 225.05 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 225.0498 |
| Heavy Atoms | 16 |
| Complexity | 366.0 |
Chemical Identifiers
| CAS Number | 2099-73-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)[N+](=O)[O-] |
| InChIKey | ZWBASWPKNUWUSZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-Nitrotheophylline (CAS 2099-73-2), with molecular formula C7H7N5O4 and molecular weight 225.05 g/mol. IUPAC: 1,3-dimethyl-8-nitro-7H-purine-2,6-dione.
Chemical Property Profile of 8-Nitrotheophylline
Property Insights of 8-Nitrotheophylline
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Nitrotheophylline. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Nitrotheophylline. Following Lipinski's Rule of Five, 8-Nitrotheophylline has 1 hydrogen bond donor(s) and 5 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 8-Nitrotheophylline?
The CAS number of 8-Nitrotheophylline is 2099-73-2.
What is the molecular formula of 8-Nitrotheophylline?
The molecular formula of 8-Nitrotheophylline is C7H7N5O4.
What is the molecular weight of 8-Nitrotheophylline?
The molecular weight of 8-Nitrotheophylline is 225.05 g/mol.
Where can I buy 8-Nitrotheophylline?
You can request a quote for 8-Nitrotheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Nitrotheophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-Nitrotheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.