ChemSpider 2D Image | gemcitabine triphosphate | C9H14F2N3O13P3

gemcitabine triphosphate

  • Molecular FormulaC9H14F2N3O13P3
  • Average mass503.138 Da
  • Monoisotopic mass502.970764 Da
  • ChemSpider ID115568

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

110988-86-8 [RN]
2'-Deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate) [ACD/IUPAC Name]
2'-Desoxy-2',2'-difluorcytidin5'-(tetrahydrogentriphosphat) [German] [ACD/IUPAC Name]
2'-Désoxy-2',2'-difluorocytidine-5'-(tétrahydrogène triphosphate) [French] [ACD/IUPAC Name]
Cytidine, 2'-deoxy-2',2'-difluoro-, 5'-(tetrahydrogen triphosphate) [ACD/Index Name]
gemcitabine triphosphate
((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate
({[({[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
({[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
[110988-86-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0Q7SO4OZE [DBID]
AIDS165045 [DBID]
AIDS-165045 [DBID]
UNII:A0Q7SO4OZE [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 797.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.4 mmHg at 25°C
    Enthalpy of Vaporization: 132.1±6.0 kJ/mol
    Flash Point: 436.2±35.7 °C
    Index of Refraction: 1.724
    Molar Refractivity: 81.9±0.5 cm3
    #H bond acceptors: 16
    #H bond donors: 7
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 3
    ACD/LogP: -4.54
    ACD/LogD (pH 5.5): -11.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -12.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 277 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 141.8±7.0 dyne/cm
    Molar Volume: 206.6±7.0 cm3

    Click to predict properties on the Chemicalize site


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