Msx-2
Basic information
- CAS
261717-18-4- Standard SMILES
C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O- InChIKey
FWLDDFYHEQMIGG-MDZDMXLPSA-N- Molecular formula
- C21H22N4O4
- Average molar mass
- 394.4 g/mol
- Monoisotopic mass
- 394.1641052
Names & identifiers
- Preferred name
- Msx-2
- IUPAC
- 3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
- English name
- MSX-2
- Molecular formula
- C21H22N4O4
- Molecular weight
- 394.42
Names & synonyms
MSX-2261717-18-43-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dioneDTXSID504347353-(3-hydroxypropyl)-8-((E)-2-(3-methoxyphenyl)ethenyl)-7-methyl-1-prop-2-ynylpurine-2,6-dioneRefChem:159952DTXCID00385561CHEMBL4130793-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl]-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dioneGTPL5610orb1701896SCHEMBL1755147
Show more names
3-(3-Hydroxypropyl)-8-(m-methoxystyryl)-7-methyl-1-propargylxanthine1H-Purine-2,6-dione, 3,7-dihydro-3-(3-hydroxypropyl)-8-[(1E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-(2-propyn-1-yl)-
SCHEMBL29436011GLXC-06771BDBM50084860PDSP1_001261PDSP2_001245AKOS040747186NCGC00165831-01NCGC00165831-02
Database identifiers
- CAS
261717-18-4- PubChem CID
- 10046145
- DTXSID
DTXSID50434735- ChEMBL
CHEMBL413079- Nikkaji
- J1.106.662C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 687
Physicochemical properties
- Melting point
- 164 · 164-165 °C(Solvent: Dichloromethane; Ligroine)
- Boiling point
- 659.312 · 659.312±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.241 · 1.241±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 14 mg/mL · DMSO: ~14 mg/mL
- form
- solid
- pka
- 14.926 · 14.926±0.10(predicted)
- color
- pale yellow
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
UsesMSX-2 is A2A adenosine receptor antagonist, with Ki of 5 nM in human that plays an important role in Parkinson's disease[1][2].
Related reactions
0 records
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Compound notes
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