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MRS542

CAT: 0013-GTR19209641-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209641-02Size:50 mg
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Description
MRS542 acts as an A3 adenosine receptor (A3AR) antagonist in cAMP assays but demonstrates partial agonist activity in β-arrestin translocation assays, a property attributed to the presence of LUF6000. This unique functional selectivity makes it a valuable tool for studying biased signaling in both in vitro and in vivo models of inflammation, ischemia, and cancer.
CAS Number
163152-31-6
Smiles
N (CC1=CC (I) =CC=C1) C2=C3C (N (C=N3) [C@@H]4O[C@H] (CO) [C@@H] (O) [C@H]4O) =NC (Cl) =N2
Molecular Formula
C17H17ClIN5O4
Molecular Weight
517.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CAS Number163152-31-6
PubChem CID10346511
IUPAC Name(2R,3R,4S,5R)-2-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular FormulaC17H17ClIN5O4
Molecular Weight517.7
XLogP2.7
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity540
SMILES
C1=CC(=CC(=C1)I)CNC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H17ClIN5O4/c18-17-22-14(20-5-8-2-1-3-9(19)4-8)11-15(23-17)24(7-21-11)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,22,23)/t10-,12-,13-,16-/m1/s1
InChIKey
MIBNONCHNQYLDV-XNIJJKJLSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CAS: 163152-31-6
CID: 10346511
Formula: C17H17ClIN5O4
MW: 517.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.7
XLogP32.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass517.00138
Monoisotopic Mass517.00138
Topological Polar Surface Area126 Ų
Heavy Atom Count28
Formal Charge0
Complexity540
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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