2-Methylthioadenosine 5'-triphosphate
Basic information
- CAS
43170-89-4- Standard SMILES
CSc1nc(N)c2ncn([C@@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1- InChIKey
XNOBOKJVOTYSJV-HGOUYRHRSA-N- Molecular formula
- C11H18N5O13P3S
- Average molar mass
- 553.28 g/mol
- Monoisotopic mass
- 552.98346781
Names & identifiers
- Preferred name
- 2-Methylthioadenosine 5'-triphosphate
- IUPAC
- [[(2S,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- English name
- 2-Methylthioadenosine triphosphate tetrasodium
- Molecular formula
- C11H18N5O13P3S
- Molecular weight
- 553.27
Names & synonyms
2-Methyl-thio-ATPUNII-Y37441OBL1Y37441OBL12-methylthioadenosine 5'-triphosphateAdenosine 5'-(tetrahydrogen triphosphate), 2-(methylthio)-CHEMBL162636743170-89-4[[(2S,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate2-(METHYLTHIO)ADENOSINE TRIPHOSPHATE2-MesatpMesatp cpd2-MES-ATP, 4NA
Show more names
2-methylthio-atp2-(5-Methylthio)-ATP2-METHYLTHIO ATP, 4NA2-MES-ATP TETRASODIUM SALT2-METHYLTHIO ATP TETRASODIUM2-Methylthio-ATP tetrasodium salt2-Methylthio-ATP tetrasodium salt hydrate
Database identifiers
Properties
Computed structural properties
- XLogP
- -4.9
- Topological polar surface area
- 304 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 853
Physicochemical properties
- Boiling point
- 1006.3 · 1006.3±75.0 °C(Predicted)
- Density
- 2.49 · 2.49±0.1 g/cm3(Predicted)
- storage temp.
- 70 °C · −70°C
- solubility
- 2 O: · H2O: 13 mg/mL Solutions should be freshly prepared.
- form
- solid
- pka
- 0.97 · 0.97±0.50(Predicted)
- color
- white
- FDA UNII
- 37441 OBL1 · Y37441OBL1
- 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
Uses2-MeS-ATP (2-Methylthio-ATP) is an analog of adenosine nucleotides and acts as a P2Y purinergic receptor agonist specific for adenosine nucleotide activation. 2-MeS-ATP is also able to inhibit the release of toxic mediators from macrophages stimulated by endotoxin (LPS). 2-MeS-ATP can be used in the study of endotoxin shock and inflammatory diseases[1].
Related reactions
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Compound notes
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