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MSX-2

CAT: 0931-T25840-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T25840-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
261717-18-4
Target
Others, Adenosine Receptor
Related Pathways
Others, GPCR/G Protein, Neuroscience
Bioactivity
MSX-2 is an A2A adenosine receptor antagonist.
Smiles
C(CCO)N1C2=C(C(=O)N(CC#C)C1=O)N(C)C(/C=C/C3=CC(OC)=CC=C3)=N2
Molecular Formula
C21H22N4O4
Molecular Weight
394.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Msx-2
CAS Number261717-18-4
PubChem CID10046145
IUPAC Name3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
Molecular FormulaC21H22N4O4
Molecular Weight394.4
XLogP1.6
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity687
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)/C=C/C3=CC(=CC=C3)OC
InChI
InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+
InChIKey
FWLDDFYHEQMIGG-MDZDMXLPSA-N
Chemical Structure
2D Structure
2D structure of Msx-2
CAS: 261717-18-4
CID: 10046145
Formula: C21H22N4O4
MW: 394.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight394.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass394.16410520
Monoisotopic Mass394.16410520
Topological Polar Surface Area87.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes