RefChem:1074296
TL;DR: RefChem:1074296 (CAS 52692-73-6) is a chemical compound with molecular formula C28H37N5O9S and molecular weight 619.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonate;[(1R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Also Known As: Theophyllinyl-7 propane-3 sulfonate de N-methylhyoscine [French], Theophyllinyl-7 propane-3 sulfonate de N-methylhyoscine, (1R,5S)-7-{[(2S)-3-Hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate, 7-((3-Hydroxy-2-phenylpropanoyl)oxy)-9,9-dimethyl-3-oxa-9-azatricyclo(3.3.1.0~2,4~)nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate, 7-[(3-Hydroxy-2-phenylpropanoyl)oxy]-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate
| Molecular Formula | C28H37N5O9S |
|---|---|
| Molecular Weight | 619.23 g/mol |
| LogP | -0.5683 |
| Topological Polar Surface Area | 178.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 619.2312 |
| Heavy Atoms | 43 |
| Complexity | 1710.5507 |
Chemical Identifiers
| CAS Number | 52692-73-6 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCS(=O)(=O)[O-].C[N+]1([C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C |
Product Overview
RefChem:1074296 (CAS 52692-73-6), with molecular formula C28H37N5O9S and molecular weight 619.23 g/mol. IUPAC: 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonate;[(1R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate.
Chemical Property Profile of RefChem:1074296
Property Insights of RefChem:1074296
The XLogP value of -0.5683 indicates that RefChem:1074296 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 178.08 Ų indicates high polarity, suggesting RefChem:1074296 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1074296 has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1074296?
The CAS number of RefChem:1074296 is 52692-73-6.
What is the molecular formula of RefChem:1074296?
The molecular formula of RefChem:1074296 is C28H37N5O9S.
What is the molecular weight of RefChem:1074296?
The molecular weight of RefChem:1074296 is 619.23 g/mol.
Where can I buy RefChem:1074296?
You can request a quote for RefChem:1074296 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1074296?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1074296 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.