ChemSpider 2D Image | 8-Thiocyanatoadenosine 5'-(tetrahydrogen triphosphate) | C11H15N6O13P3S

8-Thiocyanatoadenosine 5'-(tetrahydrogen triphosphate)

  • Molecular FormulaC11H15N6O13P3S
  • Average mass564.255 Da
  • Monoisotopic mass563.963074 Da
  • ChemSpider ID116766

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

8-Thiocyanatoadenosin5'-(tetrahydrogentriphosphat) [German] [ACD/IUPAC Name]
8-Thiocyanatoadenosine 5'-(tetrahydrogen triphosphate) [ACD/IUPAC Name]
8-Thiocyanatoadénosine-5'-(tétrahydrogène triphosphate) [French] [ACD/IUPAC Name]
Adenosine, 8-thiocyanato-, 5'-(tetrahydrogen triphosphate) [ACD/Index Name]
139041-17-1 [RN]
8-thiocyano-adenosine triphosphate
8-Thiocyano-ATP
Adenosine 5'-(tetrahydrogen triphosphate), 8-thiocyanato-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.6±0.1 g/cm3
Boiling Point: 1008.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.1±3.0 kJ/mol
Flash Point: 563.5±37.1 °C
Index of Refraction: 1.925
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.64
ACD/LogD (pH 5.5): -11.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 358 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 190.9±7.0 dyne/cm
Molar Volume: 219.6±7.0 cm3

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