ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(1E)-2-hydroxy-1-propen-1-yl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dime
thyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) | C24H40N7O17P3S

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(1E)-2-hydroxy-1-propen-1-yl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dime thyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC24H40N7O17P3S
  • Average mass823.597 Da
  • Monoisotopic mass823.141418 Da
  • ChemSpider ID61715004
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(1E)-2-hydroxy-1-propen-1-yl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dime thyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(3R)-3-hydroxy-4-({3-[(2-{[(1E)-2-hydroxy-1-propen-1-yl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dime thyl-4-oxobutyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(1E)-2-hydroxy-1-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydro gen phosphate) [ACD/Index Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(1E)-2-hydroxy-1-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phos phate) [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de (3R)-3-hydroxy-4-({3-[(2-{[(1E)-2-hydroxy-1-propén-1-yl]sulfanyl}éthyl)a mino]-3-oxopropyl}amino)-2,2-diméthyl-4-oxobutyle (non-preferred name) [French] [ACD/IUPAC Name]
[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r)-3-Hydroxy-2,2-Dimethyl-4-Oxo-4-{[3-Oxo-3-({2-[(2-Oxopropyl)thio]ethyl}amino)propyl]amino}butyl Dihydrogen Diphosphate
SOP

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 172.2±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -3.33
ACD/LogD (pH 5.5): -10.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 422 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 95.4±7.0 dyne/cm
Molar Volume: 441.3±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement