KF 21213
Basic information
- CAS
155271-17-3- Standard SMILES
COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1C- InChIKey
SDHWMROLJYZHCX-CSKARUKUSA-N- Molecular formula
- C19H22N4O3
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.16919058
Overview
a CNS adenosine A(2A) receptor ligand; structure in first source
Names & identifiers
- Preferred name
- KF 21213
- IUPAC
- 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
- English name
- KF 21213
- Molecular formula
- C19H22N4O3
- Molecular weight
- 354.4
Names & synonyms
KF21213155271-17-3KF-21213KF 212137592W885MQ8-(2,3-Dimethyl-4-methoxystyryl)-1,3,7-trimethylxanthineRefChem:151172(E)-8-(4-Methoxy-2,3-dimethylstyryl)caffeineUNII-7592W885MQ8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethyl-4-methoxyphenyl)ethenyl)-1,3,7-trimethyl-,(E)-1H-Purine-2,6-dione, 3,7-dihydro-8-[(1E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3,7-trimethyl-
Show more names
KF-21213,KF21213
1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-8-((1E)-2-(4-METHOXY-2,3-DIMETHYLPHENYL)ETHENYL)-1,3,7-TRIMETHYL-orb1707918SCHEMBL7305408HY-U00180AKOS040740823CS-7252DA-54625T13745
Database identifiers
- CAS
155271-17-3- PubChem CID
- 6448866
- UNII
- 7592W885MQ
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 595
Physicochemical properties
- Boiling point
- 583 · 583.0±60.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 0.82 · 0.82±0.70(Predicted)
- FDA UNII
- 7592 W885MQ · 7592W885MQ
Chemistry & industry
Applications
UsesKF21213 is a highly selective ligand for mapping CNS adenosine A2A receptors. KF21213 shows a high affinity for the adenosine A2A receptors (Ki=3.0 nM).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…