Adenosine 5'-O-phosphorothioate O-methyl ester
Basic information
- CAS
107133-74-4- Standard SMILES
COP(O)(=S)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O- InChIKey
DWZSOXPWUCNSSW-ZAKKHMFKSA-N- Molecular formula
- C11H16N5O6PS
- Average molar mass
- 377.32 g/mol
- Monoisotopic mass
- 377.05589142
Overview
RN refers to (R)-isomer; structure given in first source
Names & identifiers
- Preferred name
- Adenosine 5'-O-phosphorothioate O-methyl ester
- IUPAC
- (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolane-3,4-diol
- English name
- (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[(hydroxy-methoxy-phosphinothioy l)oxymethyl]oxolane-3,4-diol
- Molecular formula
- C11H16N5O6PS
- Molecular weight
- 377.31
Names & synonyms
APTME107133-74-4Adenosine 5'-O-phosphorothioate O-methyl esterRefChem:109723SCHEMBL31396316DTXSID809102399-{5-O-[Hydroxy(methoxy)phosphorothioyl]pentofuranosyl}-9H-purin-6-amine9-{5-O-[Hydroxy(methoxy)phosphorothioyl]-alpha-D-ribofuranosyl}-9H-purin-6-amine(2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[(hydroxy-methoxy-phosphinothioy l)oxymethyl]oxolane-3,4-diol
Database identifiers
- CAS
107133-74-4- PubChem CID
- 147108
- DTXSID
DTXSID80910239
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 506
Physicochemical properties
- Boiling point
- 664.156 · 664.156±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.034 · 2.034±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.156 · -0.156±0.39(predicted)
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Compound notes
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