ChemSpider 2D Image | (2S)-2-{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]amino}-4-(methylsulfanyl)butanoic acid | C15H23N6O8PS

(2S)-2-{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]amino}-4-(methylsulfanyl)butanoic acid

  • Molecular FormulaC15H23N6O8PS
  • Average mass478.417 Da
  • Monoisotopic mass478.103577 Da
  • ChemSpider ID18524401

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]amino}-4-(methylsulfanyl)butanoic acid [ACD/IUPAC Name]
(2S)-2-{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]amino}-4-(methylsulfanyl)butansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]amino}-4-(méthylsulfanyl)butanoïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[(1S)-1-carboxy-3-(methylthio)propyl]amino]hydroxyphosphinyl]- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 866.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.9±3.0 kJ/mol
Flash Point: 477.6±37.1 °C
Index of Refraction: 1.795
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -4.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 99.9±7.0 dyne/cm
Molar Volume: 245.5±7.0 cm3

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