ChemSpider 2D Image | 2-[(3-Bromo-2-oxopropyl)sulfanyl]adenosine 5'-(trihydrogen diphosphate) | C13H18BrN5O11P2S

2-[(3-Bromo-2-oxopropyl)sulfanyl]adenosine 5'-(trihydrogen diphosphate)

  • Molecular FormulaC13H18BrN5O11P2S
  • Average mass594.225 Da
  • Monoisotopic mass592.938232 Da
  • ChemSpider ID8636518

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[(3-Brom-2-oxopropyl)sulfanyl]adenosin5'-(trihydrogendiphosphat) [German] [ACD/IUPAC Name]
2-[(3-Bromo-2-oxopropyl)sulfanyl]adenosine 5'-(trihydrogen diphosphate) [ACD/IUPAC Name]
2-[(3-Bromo-2-oxopropyl)sulfanyl]adénosine-5'-(trihydrogène diphosphate) [French] [ACD/IUPAC Name]
Adenosine, 2-[(3-bromo-2-oxopropyl)thio]-, 5'-(trihydrogen diphosphate) [ACD/Index Name]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 983.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.2±3.0 kJ/mol
Flash Point: 548.6±37.1 °C
Index of Refraction: 1.863
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -7.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 295 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 137.0±7.0 dyne/cm
Molar Volume: 243.4±7.0 cm3

Click to predict properties on the Chemicalize site


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