Account (Dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid
- Catalog No. :
- ACDSOH601
- CAS No. :
- 163706-06-7
- Molecular Formula :
- C17H25Cl2F3N5O12P3S2
- Molecular Weight :
- 776.37
IUPAC Name:(dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid
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Product Information
| Product Name | (Dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid |
|---|---|
| IUPAC Name | (dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid |
| Molecular Formula | C17H25Cl2F3N5O12P3S2 |
| Molecular Weight | 776.37 |
| SMILES | CSCCNC1=C2C(N([C@H]3[C@H](O)[C@H](O)[C@@H](COP(OP(C(Cl)(Cl)P(O)(O)=O)(O)=O)(O)=O)O3)C=N2)=NC(SCCC(F)(F)F)=N1 |
| InChI Key | PAEBIVWUMLRPSK-IDTAVKCVSA-N |
| Synonym | CANGRELOR;N-[2-(Methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-5'-adenylic acid anhydride with P,P'-(dichloromethylene)bis[phosphonic acid];AR-C69931 (Cangrelor);Cangrelor (AR-C69931);Kengreal;5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine;Cangrelor sodium;[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid |
| CAS No. | 163706-06-7 |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302-H315-H319-H335
- Precautionary Statement(s)
- P261-P305+P351+P338
Synthetic Route by SureRoute
2. ACDSOH601 Molecular Building Block Synthetic Route
AR-C67085
((2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl dihydrogen phosphate
(((((((2R,3S,4R,5R)-5-(6-amino-2-(propylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)difluoromethyl)phosphonic acid