theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)
TL;DR: theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) (CAS 85460-95-3) is a chemical compound with molecular formula C22H36N14O10S and molecular weight 688.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine);sulfuric acid
Also Known As: 7-(3-Guanidino-2-hydroxypropyl)theophylline hemisulfate (salt), C11H17N7O3.1/2H2O4S, Theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt), C11-H17-N7-O3.1/2H2-O4-S, 2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine; sulfuric acid
| Molecular Formula | C22H36N14O10S |
|---|---|
| Molecular Weight | 688.25 g/mol |
| LogP | -6.5168 |
| Topological Polar Surface Area | 367.5 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 688.246 |
| Heavy Atoms | 47 |
| Complexity | 1998.8004 |
Chemical Identifiers
| CAS Number | 85460-95-3 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN=C(N)N)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN=C(N)N)O.OS(=O)(=O)O |
Product Overview
theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) (CAS 85460-95-3), with molecular formula C22H36N14O10S and molecular weight 688.25 g/mol. IUPAC: bis(2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]guanidine);sulfuric acid.
Chemical Property Profile of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)
Property Insights of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)
The XLogP value of -6.5168 indicates that theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 367.5 Ų indicates high polarity, suggesting theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) has 8 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)?
The CAS number of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) is 85460-95-3.
What is the molecular formula of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)?
The molecular formula of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) is C22H36N14O10S.
What is the molecular weight of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)?
The molecular weight of theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) is 688.25 g/mol.
Where can I buy theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)?
You can request a quote for theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)?
Yes, KEHONG BIO provides custom synthesis services for theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.