ChemSpider 2D Image | 4-[Methyl(nitroso)amino]-1-(3-pyridinyl)butyl alpha-D-glucopyranosiduronic acid | C16H23N3O8

4-[Methyl(nitroso)amino]-1-(3-pyridinyl)butyl α-D-glucopyranosiduronic acid

  • Molecular FormulaC16H23N3O8
  • Average mass385.369 Da
  • Monoisotopic mass385.148529 Da
  • ChemSpider ID44205619

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

4-[Methyl(nitroso)amino]-1-(3-pyridinyl)butyl α-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[Methyl(nitroso)amino]-1-(3-pyridinyl)butyl-α-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide α-D-glucopyranosiduronique de 4-[méthyl(nitroso)amino]-1-(3-pyridinyl)butyle [French] [ACD/IUPAC Name]
α-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl [ACD/Index Name]
131119-04-5 [RN]
4-(Methyl-D3-nitrosamino)-1-(3-pyridyl)-1-butanol-N-b-D-glucuronide
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol O-??-D-glucuronide(mixture of diastereomers)
4-[Methyl(nitroso)amino]-1-(3-pyridinyl)butyl ?-D-glucopyranosiduronic acid

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 724.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.0±3.0 kJ/mol
    Flash Point: 391.8±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 89.0±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -2.57
    ACD/LogD (pH 5.5): -4.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 162 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 62.7±7.0 dyne/cm
    Molar Volume: 249.1±7.0 cm3

    Click to predict properties on the Chemicalize site


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