ChemSpider 2D Image | [(2R,3S,4R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2S)-2-amino-4-(methylsulfanyl)butanoate | C15H22N6O5S

[(2R,3S,4R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2S)-2-amino-4-(methylsulfanyl)butanoate

  • Molecular FormulaC15H22N6O5S
  • Average mass398.437 Da
  • Monoisotopic mass398.137238 Da
  • ChemSpider ID24667888

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-2-Amino-4-(méthylsulfanyl)butanoate de [(2R,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
[(2R,3S,4R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2S)-2-amino-4-(methylsulfanyl)butanoate [ACD/IUPAC Name]
[(2R,3S,4R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-(2S)-2-amino-4-(methylsulfanyl)butanoat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(2S)-2-amino-4-(methylthio)-1-oxobutyl]- [ACD/Index 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: 725.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.6±35.7 °C
Index of Refraction: 1.773
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.89
Polar Surface Area: 197 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 80.0±7.0 dyne/cm
Molar Volume: 225.4±7.0 cm3

Click to predict properties on the Chemicalize site


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