Adenosine 5'-O-phosphorothioate O-4-nitrophenyl ester
Basic information
- CAS
71738-02-8- Standard SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O- InChIKey
PGDFJXBITWBGSR-QJYCJHSLSA-N- Molecular formula
- C16H17N6O8PS
- Average molar mass
- 484.4 g/mol
- Monoisotopic mass
- 484.05661969
Overview
Sp diastereomers studied for substrate stereospecificity of snake venom phosphodiesterase
Names & identifiers
- Preferred name
- Adenosine 5'-O-phosphorothioate O-4-nitrophenyl ester
- IUPAC
- (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethyl]oxolane-3,4-diol
Names & synonyms
71738-02-8Adenosine 5'-O-phosphorothioate O-4-nitrophenyl esterAdenosine, 5'-(O-(4-nitrophenyl) hydrogen phosphorothioate), (S)-RefChem:1097225'-o-[hydroxy(4-nitrophenoxy)phosphorothioyl]adenosine(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethyl]oxolane-3,4-diolDTXSID30992368Adenosine, 5'-[O-(4-nitrophenyl) hydrogen phosphorothioate], (S)- (9CI)9-{5-O-[Hydroxy(4-nitrophenoxy)phosphorothioyl]pentofuranosyl}-9H-purin-6-amine
Database identifiers
- CAS
71738-02-8- PubChem CID
- 191983
- DTXSID
DTXSID30992368
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 727
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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