ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxo-2-hexanyl dihydrogen diphosphate | C16H25N5O15P2

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxo-2-hexanyl dihydrogen diphosphate

  • Molecular FormulaC16H25N5O15P2
  • Average mass589.342 Da
  • Monoisotopic mass589.082214 Da
  • ChemSpider ID24534276

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxo-2-hexanyl dihydrogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxo-2-hexanyldihydrogendiphosphat [German] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl dihydrogen diphosphate (non-preferred name)
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de (2R,3S,4R,5R)-3,4,5,6-tétrahydroxy-1-oxo-2-hexanyle [French] [ACD/IUPAC Name]
Adenosine 5´-diphosphoglucose

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1047.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.6±3.0 kJ/mol
Flash Point: 587.3±37.1 °C
Index of Refraction: 1.800
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -3.97
ACD/LogD (pH 5.5): -9.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 339 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 132.8±7.0 dyne/cm
Molar Volume: 262.7±7.0 cm3

Click to predict properties on the Chemicalize site


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