1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
TL;DR: 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) (CAS 5967-84-0) is a chemical compound with molecular formula C7H10N4O3 and molecular weight 198.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7H-purine-2,6-dione;hydrate
Also Known As: Theophylline monohydrate, theophylline, Elixophyllin, Theochron, Uniphyl
| Molecular Formula | C7H10N4O3 |
|---|---|
| Molecular Weight | 198.08 g/mol |
| LogP | -1.86 |
| Topological Polar Surface Area | 70.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 198.07529 |
| Heavy Atoms | 14 |
| Complexity | 267.0 |
Chemical Identifiers
| CAS Number | 5967-84-0 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2.O |
| InChIKey | INQSMEFCAIHTJG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) (CAS 5967-84-0), with molecular formula C7H10N4O3 and molecular weight 198.08 g/mol. IUPAC: 1,3-dimethyl-7H-purine-2,6-dione;hydrate.
Chemical Property Profile of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
Property Insights of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
The XLogP value of -1.86 indicates that 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 70.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1). Following Lipinski's Rule of Five, 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) 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 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)?
The CAS number of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) is 5967-84-0.
What is the molecular formula of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)?
The molecular formula of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) is C7H10N4O3.
What is the molecular weight of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)?
The molecular weight of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) is 198.08 g/mol.
Where can I buy 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)?
You can request a quote for 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.