ChemSpider 2D Image | N-{2-[(2-{[(E)-{2-Methyl-3-oxo-5-[(phosphonooxy)methyl]-4(3H)-pyridinylidene}methyl]amino}ethyl)sulfanyl]ethyl}adenosine | C22H30N7O9PS

N-{2-[(2-{[(E)-{2-Methyl-3-oxo-5-[(phosphonooxy)methyl]-4(3H)-pyridinylidene}methyl]amino}ethyl)sulfanyl]ethyl}adenosine

  • Molecular FormulaC22H30N7O9PS
  • Average mass599.554 Da
  • Monoisotopic mass599.156311 Da
  • ChemSpider ID8161603

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Adenosine, N-[2-[[2-[[(E)-[2-methyl-3-oxo-5-[(phosphonooxy)methyl]-4(3H)-pyridinylidene]methyl]amino]ethyl]thio]ethyl]- [ACD/Index Name]
N-{2-[(2-{[(E)-{2-Methyl-3-oxo-5-[(phosphonooxy)methyl]-4(3H)-pyridinyliden}methyl]amino}ethyl)sulfanyl]ethyl}adenosin [German] [ACD/IUPAC Name]
N-{2-[(2-{[(E)-{2-Methyl-3-oxo-5-[(phosphonooxy)methyl]-4(3H)-pyridinylidene}methyl]amino}ethyl)sulfanyl]ethyl}adenosine [ACD/IUPAC Name]
N-{2-[(2-{[(E)-{2-Méthyl-3-oxo-5-[(phosphonooxy)méthyl]-4(3H)-pyridinylidène}méthyl]amino}éthyl)sulfanyl]éthyl}adénosine [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 954.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.5±3.0 kJ/mol
Flash Point: 530.9±37.1 °C
Index of Refraction: 1.758
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -2.13
ACD/LogD (pH 5.5): -5.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 269 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 85.0±7.0 dyne/cm
Molar Volume: 339.0±7.0 cm3

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