MRS-3777 hemioxalate is a selective adenosine A3 receptor blocker (antagonist).

Physicochemical Properties

Molecular Formula	C17H19N5O.1/2C2H2O4
Molecular Weight	399.40
Exact Mass	708.313
CAS #	1186195-57-2
PubChem CID	56972200
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	9
Heavy Atom Count	52
Complexity	442
Defined Atom Stereocenter Count	0
SMILES	O(C1C=CC=CC=1)C1=NC2=C(C(=N1)NC1CCCCC1)NC=N2.O(C1C=CC=CC=1)C1=NC2=C(C(=N1)NC1CCCCC1)NC=N2.OC(C(=O)O)=O
InChi Key	ICOKMZZMQHZKGX-UHFFFAOYSA-N
InChi Code	InChI=1S/2C17H19N5O.C2H2O4/c2*1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13;3-1(4)2(5)6/h2*2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22);(H,3,4)(H,5,6)
Chemical Name	N-cyclohexyl-2-phenoxy-7H-purin-6-amine;oxalic acid
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	adenosine A3 receptor[1]
References	[1]. Nascimento FP, et al. Inosine reduces pain-related behavior in mice: involvement of adenosine A1 and A2A receptorsubtypes and protein kinase C pathways. J Pharmacol Exp Ther. 2010 Aug;334(2):590-8.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (250.38 mM) H2O: < 0.1 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (6.26 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.5 mg/mL (6.26 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (6.26 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.5038 mL	12.5188 mL	25.0376 mL
	5 mM	0.5008 mL	2.5038 mL	5.0075 mL
	10 mM	0.2504 mL	1.2519 mL	2.5038 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.