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MRS-3777 hemioxalate

CAT: 1410-M33032-01Size: 1 EachDry Ice: NoHazardous: No
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Description
MRS-3777 hemioxalate, a selective adenosine A3 receptor antagonist, reverses the anti-injury perception effects of its corresponding agonist and serves as a valuable tool for studying inflammatory pain.
CAS Number
1186195-57-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
354.39
Molecular Formula
C17H19N5O.1/2C2H2O4
Notes
Research use only, not for human use.
Receptor
Adenosine Receptor

Chemical Information

Mrs 3777 hemioxalate
CAS Number1186195-57-2
PubChem CID56972200
IUPAC Namebis(N-cyclohexyl-2-phenoxy-7H-purin-6-amine);oxalic acid
Molecular FormulaC36H40N10O6
Molecular Weight708.8
Topological Polar Surface Area226
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count52
Formal Charge0
Complexity442
SMILES
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)OC4=CC=CC=C4.C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)OC4=CC=CC=C4.C(=O)(C(=O)O)O
InChI
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)
InChIKey
ICOKMZZMQHZKGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mrs 3777 hemioxalate
CAS: 1186195-57-2
CID: 56972200
Formula: C36H40N10O6
MW: 708.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass708.31322903
Monoisotopic Mass708.31322903
Topological Polar Surface Area226 Ų
Heavy Atom Count52
Formal Charge0
Complexity442
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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