ChemSpider 2D Image | 5'-O-[{[({[(4-Formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | C18H23N6O15P3

5'-O-[{[({[(4-Formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

  • Molecular FormulaC18H23N6O15P3
  • Average mass656.328 Da
  • Monoisotopic mass656.043396 Da
  • ChemSpider ID113439

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-[{[({[(4-Formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[({[(4-Formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[({[(4-Formyl-5-hydroxy-6-méthyl-3-pyridinyl)méthoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]- [ACD/Index Name]
101418-63-7 [RN]
Adenosine 5'-(tetrahydrogen triphosphate), mono((4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl) ester
Adenosine triphosphopyridoxal
AP3-PL

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1040.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.4±3.0 kJ/mol
Flash Point: 583.0±37.1 °C
Index of Refraction: 1.810
Molar Refractivity: 129.2±0.5 cm3
#H bond acceptors: 21
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -2.53
ACD/LogD (pH 5.5): -9.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 348 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 130.3±7.0 dyne/cm
Molar Volume: 299.6±7.0 cm3

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