ChemSpider 2D Image | [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-[(4S)-3-carbamoyl-4-deuterio-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate | C21H29DN7O17P3

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-[(4S)-3-carbamoyl-4-deuterio-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

  • Molecular FormulaC21H29DN7O17P3
  • Average mass746.427 Da
  • Monoisotopic mass746.097351 Da
  • ChemSpider ID32696958

  • defined stereocentres - 8 of 8 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl][(2R,3R,4S,5R)-5-[(4R )-3-carbamoyl-4-deuterio-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogenphosphate
74784-45-5 [RN]
b-Nicotinamide-D adenine dinucleotide reduced form

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

    Density: 2.3±0.1 g/cm3
    Boiling Point: 1175.1±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 182.1±3.0 kJ/mol
    Flash Point: 664.5±37.1 °C
    Index of Refraction: 1.849
    Molar Refractivity: 145.8±0.5 cm3
    #H bond acceptors: 24
    #H bond donors: 11
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 3
    ACD/LogP: -5.93
    ACD/LogD (pH 5.5): -12.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -12.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 394 Å2
    Polarizability: 57.8±0.5 10-24cm3
    Surface Tension: 142.2±7.0 dyne/cm
    Molar Volume: 326.4±7.0 cm3

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