ChemSpider 2D Image | 5'-O-[(S)-Hydroxy{[(R)-hydroxy(isobutoxy)phosphoryl]oxy}phosphoryl]adenosine 3'-(dihydrogen phosphate) | C14H24N5O13P3

5'-O-[(S)-Hydroxy{[(R)-hydroxy(isobutoxy)phosphoryl]oxy}phosphoryl]adenosine 3'-(dihydrogen phosphate)

  • Molecular FormulaC14H24N5O13P3
  • Average mass563.287 Da
  • Monoisotopic mass563.058350 Da
  • ChemSpider ID7826919

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-[(S)-Hydroxy{[(R)-hydroxy(isobutoxy)phosphoryl]oxy}phosphoryl]adenosin3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[(S)-Hydroxy{[(R)-hydroxy(isobutoxy)phosphoryl]oxy}phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[(S)-Hydroxy{[(R)-hydroxy(isobutoxy)phosphoryl]oxy}phosphoryl]adénosine-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(R)-hydroxy(2-methylpropoxy)phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
CoA
Coenzyme A [Wiki]
CoO
Crotonyl coenzyme A

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

Density: 2.1±0.1 g/cm3
Boiling Point: 888.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.3±3.0 kJ/mol
Flash Point: 491.2±37.1 °C
Index of Refraction: 1.758
Molar Refractivity: 108.4±0.5 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -9.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 298 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 120.1±7.0 dyne/cm
Molar Volume: 264.0±7.0 cm3

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