ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(1R,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl] (hydroxy-phosphonooxy-phosphoryl) phosphate | C16H26N5O18P3

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(1R,2S,3R,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl] (hydroxy-phosphonooxy-phosphoryl) phosphate

  • Molecular FormulaC16H26N5O18P3
  • Average mass669.322 Da
  • Monoisotopic mass669.048584 Da
  • ChemSpider ID168461
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

62230-91-5 [RN]
Adenosine 5'-(tetrahydrogentriphosphate), 5'-6-ester with D-glucose
Ap(3)Glucose
P(1)-(Adenosine-5')-P(3)-(glucose-6)triphosphate

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1111.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.3±3.0 kJ/mol
Flash Point: 626.2±37.1 °C
Index of Refraction: 1.808
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 23
#H bond donors: 11
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -5.25
ACD/LogD (pH 5.5): -10.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 396 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 150.5±7.0 dyne/cm
Molar Volume: 284.0±7.0 cm3

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