ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-benzoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate | C27H32N6O14P2

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-benzoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

  • Molecular FormulaC27H32N6O14P2
  • Average mass726.522 Da
  • Monoisotopic mass726.145142 Da
  • ChemSpider ID170142
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

104076-88-2 [RN]
3-Benzoylpyridine-adenine dinucleotide
Bz3PdAD

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1037.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.0±3.0 kJ/mol
Flash Point: 581.5±37.1 °C
Index of Refraction: 1.788
Molar Refractivity: 159.0±0.5 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -6.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 311 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 101.6±7.0 dyne/cm
Molar Volume: 376.1±7.0 cm3

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