ChemSpider 2D Image | Cangrelor | C17H25Cl2F3N5O12P3S2


  • Molecular FormulaC17H25Cl2F3N5O12P3S2
  • Average mass776.359 Da
  • Monoisotopic mass774.948303 Da
  • ChemSpider ID8029718
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

163706-06-7 [RN]
5'-O-[({[Dichlor(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluorpropyl)sulfanyl]adenosin [German] [ACD/IUPAC Name]
5'-O-[({[Dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine [ACD/IUPAC Name]
5'-O-[({[Dichloro(phosphono)méthyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(méthylsulfanyl)éthyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[(dichlorophosphonomethyl)hydroxyphosphinyl]oxy]hydroxyphosphinyl]-N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]- [ACD/Index Name]
cangrelor [Spanish] [INN]
cangrélor [French] [INN]
cangrelorum [Latin] [INN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6AQ1Y404U7 [DBID]
AR-C69931XX [DBID]
AR-C69931MX [DBID]
ARL 69931MX [DBID]
ARL69931 [DBID]
D03359 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      B01AC25 Wikidata Q3655338
    • Chemical Class:

      A nucleoside triphosphate analogue that is 5'-<element>O</element>-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and ( 3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. ChEBI CHEBI:90841

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 979.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.5±3.0 kJ/mol
Flash Point: 545.9±37.1 °C
Index of Refraction: 1.722
Molar Refractivity: 147.1±0.5 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -7.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 336 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 96.0±7.0 dyne/cm
Molar Volume: 371.9±7.0 cm3

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