ChemSpider 2D Image | 2-Methylthio-N6-(cis-hydroxyisopentenyl)adenosine | C16H23N5O5S

2-Methylthio-N6-(cis-hydroxyisopentenyl)adenosine

  • Molecular FormulaC16H23N5O5S
  • Average mass397.449 Da
  • Monoisotopic mass397.141998 Da
  • ChemSpider ID26332907
  • 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

2-methylthio-N(6)-(cis-4-hydroxy-δ(2)-isopentenyl)adenosine
2-Methylthio-N6-(cis-hydroxyisopentenyl)adenosine
52049-48-6 [RN]
(2R,3R,4S,5R)-2-(6-(((Z)-4-Hydroxy-3-methylbut-2-en-1-yl)amino)-2-(methylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Adenosine, N-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-2-(methylthio)- [ACD/Index Name]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62879
N-[(2Z)-4-Hydroxy-3-methyl-2-buten-1-yl]-2-(methylsulfanyl)adenosin [German] [ACD/IUPAC Name]
N-[(2Z)-4-Hydroxy-3-methyl-2-buten-1-yl]-2-(methylsulfanyl)adenosine [ACD/IUPAC Name]
N-[(2Z)-4-Hydroxy-3-méthyl-2-butén-1-yl]-2-(méthylsulfanyl)adénosine [French] [ACD/IUPAC Name]
N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-2-(methylsulfanyl)adenosine
More...
  • Miscellaneous
    • Chemical Class:

      A nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a <stereo>cis</stereo>-4-hydroxy-<greek>Delta</g reek><smallsup>2</smallsup>-isopentenyl group. ChEBI CHEBI:62879

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 798.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 436.7±35.7 °C
Index of Refraction: 1.732
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.68
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.69
Polar Surface Area: 171 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 242.6±7.0 cm3

Click to predict properties on the Chemicalize site






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