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

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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