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MRS1097

CAT: 0013-GTR19197010-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197010-02Size:50 mg
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Description
MRS1097 is a potent and selective antagonist of the A3 adenosine receptor. It is a valuable research tool for investigating the role of this receptor subtype in models of inflammation, ischemia, and cancer, both in vitro and in vivo.
CAS Number
185259-16-9
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (OCC) (=O) C=1C (/C=C/C2=CC=CC=C2) C (C (OCC) =O) =C (C) NC1C3=CC=CC=C3
Molecular Formula
C26H27NO4
Molecular Weight
417.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mrs1097

structure given in first source

CAS Number185259-16-9
PubChem CID9953766
IUPAC Namediethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC26H27NO4
Molecular Weight417.5
XLogP5.2
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity737
SMILES
CCOC(=O)C1=C(NC(=C(C1/C=C/C2=CC=CC=C2)C(=O)OCC)C3=CC=CC=C3)C
InChI
InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21,27H,4-5H2,1-3H3/b17-16+
InChIKey
XCXCNPNUEPMYRS-WUKNDPDISA-N
Chemical Structure
2D Structure
2D structure of Mrs1097
CAS: 185259-16-9
CID: 9953766
Formula: C26H27NO4
MW: 417.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.5
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass417.19400834
Monoisotopic Mass417.19400834
Topological Polar Surface Area64.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5777793MRS1097

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