Account Sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((((((R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-((2-oxobutanoyl)thio)ethyl)amino)propyl)amino)butoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)tetrahydrofuran-3-yl phosphate
- Catalog No. :
- ACSITN922
- CAS No. :
- 102029-52-7
- Molecular Formula :
- C25H36N7Na4O18P3S
- Molecular Weight :
- 939.54
IUPAC Name:sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((((((R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-((2-oxobutanoyl)thio)ethyl)amino)propyl)amino)butoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)tetrahydrofuran-3-yl phosphate
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Product Information
| Product Name | Sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((((((R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-((2-oxobutanoyl)thio)ethyl)amino)propyl)amino)butoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)tetrahydrofuran-3-yl phosphate |
|---|---|
| IUPAC Name | sodium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((((((R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-((2-oxobutanoyl)thio)ethyl)amino)propyl)amino)butoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)tetrahydrofuran-3-yl phosphate |
| Molecular Formula | C25H36N7Na4O18P3S |
| Molecular Weight | 939.54 |
| SMILES | CCC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] |
| InChI Key | YLGASQAKSWZHAS-RECZMBEKSA-J |
| Synonym | Coenzyme A,S-(3-oxobutanoate), tetrasodium salt (9CI);[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphate;ACETOACETYL COENZYME A TRISODIUM SALT &;ACETOACETYL COENZYME A SODIUM;Acetoacetyl coenzyme A;coenzyme A acetoacetyl derivative trisodium salt hydrate;Acetoacetyl coenzyme A hydrate sodium salt;Acetoacetyl coenzyme A sodium salt hydrate,Acetoacetyl-CoANa3 |
| CAS No. | 102029-52-7 |
Safety Data
- Pictogram
- Signal Word
- Achtung
- Hazard Statement(s)
- H302-H315-H319-H335
- Precautionary Statement(s)
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Synthetic Route by SureRoute
2. ACSITN922 Molecular Building Block Synthetic Route
lithium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-(((((((R)-4-((3-((2-(butyrylthio)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy)oxidophosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-4-hydroxytetrahydrofuran-3-yl phosphate
Butanoyl CoenzyMe A
S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 3-oxobutanethioate