ChemSpider 2D Image | [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r)-4-({3-[(2-{[(3,5-Dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-Oxopropyl}amino)-3-Hydroxy-2,2-Dimethyl-4-Oxobutyl Dihydrogen Diphosphate | C29H43N8O19P3

[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r)-4-({3-[(2-{[(3,5-Dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-Oxopropyl}amino)-3-Hydroxy-2,2-Dimethyl-4-Oxobutyl Dihydrogen Diphosphate

  • Molecular FormulaC29H43N8O19P3
  • Average mass900.615 Da
  • Monoisotopic mass900.185730 Da
  • ChemSpider ID17279500

  • 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)-4-({3-[(2-{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl -4-oxobutyl dihydrogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(3R)-4-({3-[(2-{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl -4-oxobutyldihydrogendiphosphat [German] [ACD/IUPAC Name]
[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r)-4-({3-[(2-{[(3,5-Dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-Oxopropyl}amino)-3-Hydroxy-2,2-Dimethyl-4-Oxobutyl Dihydrogen Diphosphate
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[2-(3,5-dihydroxyphenyl)acetyl]amino]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen ph osphate) [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)-4-({3-[(2-{[2-(3,5-dihydroxyphényl)acétyl]amino}éthyl)amino]-3-oxop ropyl}amino)-3-hydroxy-2,2-diméthyl-4-oxobutyle [French] [ACD/IUPAC Name]
YE1

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 189.8±0.5 cm3
#H bond acceptors: 27
#H bond donors: 13
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -5.54
ACD/LogD (pH 5.5): -11.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 446 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 98.4±7.0 dyne/cm
Molar Volume: 478.3±7.0 cm3

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