ChemSpider 2D Image | pyridoxal 5'-diphospho-5'-adenosine | C18H22N6O12P2

pyridoxal 5'-diphospho-5'-adenosine

  • Molecular FormulaC18H22N6O12P2
  • Average mass576.348 Da
  • Monoisotopic mass576.077087 Da
  • ChemSpider ID108719
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

9-{5-O-[({[(4-Formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[({[(4-Formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[({[(4-Formyl-5-hydroxy-6-méthyl-3-pyridinyl)méthoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-D-ribofuranosyl]- [ACD/Index Name]
pyridoxal 5'-diphospho-5'-adenosine
[(2R,3S,4R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxy-hydroxyphosphoryl] hydrogen phosphate
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy-hydroxyphosphoryl] hydrogen phosphate
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[(5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methoxy]phosphoryl] hydrogen phosphate
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxy-hydroxy-phosphoryl] hydrogen phosphate
115446-45-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 972.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.4±3.0 kJ/mol
Flash Point: 541.9±37.1 °C
Index of Refraction: 1.803
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -6.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 114.0±7.0 dyne/cm
Molar Volume: 278.4±7.0 cm3

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