Account 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) octanethioate
- Catalog No. :
- ACTEOX867
- CAS No. :
- 1264-52-4
- Molecular Formula :
- C29H50N7O17P3S
- Molecular Weight :
- 893.74
IUPAC Name: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) octanethioate
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Product Information
| Product Name | 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) octanethioate |
|---|---|
| IUPAC Name | 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) octanethioate |
| MDL No. | MFCD02259055 |
| Molecular Formula | C29H50N7O17P3S |
| Molecular Weight | 893.74 |
| SMILES | O[C@H]1[C@](O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(CCCCCCC)=O)=O)=O)(O)=O)(O)=O)([H])N2C3=NC=NC(N)=C3N=C2 |
| InChI Key | KQMZYOXOBSXMII-CECATXLMSA-N |
| Synonym | coenzyme A n-octanoyl derivative (C8:0) monohydrate;Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[(R)-3-hydroxy-2,2-dimethyl-3-[[2-[[2-(octanoylthio)ethyl]carbamoyl]ethyl]carbamoyl]propyl]] ester;Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(octanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester;Octanoyl-CoA;S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octanethioate;Octanoyl coenzyme A potassium salt;N-OCTANOYL COENZYME A (C8:0);OCTANOYL COENZYME A |
| CAS No. | 1264-52-4 |
Safety Data
- Pictogram
- Signal Word
- Achtung
- Hazard Statement(s)
- H315-H319-H335
- Precautionary Statement(s)
- P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501
Synthetic Route by SureRoute
2. ACTEOX867 Molecular Building Block Synthetic Route
Myristoyl coenzyme A
Coenzyme A, S-dodecanoate, ammonium salt (1:3)
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) tetradecanethioate xlithium salt