ChemSpider 2D Image | [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r,20r)-20-Carbamoyl-3-Hydroxy-2,2-Dimethyl-4,8,14,22-Tetraoxo-12-Thia-5,9,15,21-Tetraazatricos-1-Yl Dihydrogen Diphosphate | C31H53N10O19P3S

[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r,20r)-20-Carbamoyl-3-Hydroxy-2,2-Dimethyl-4,8,14,22-Tetraoxo-12-Thia-5,9,15,21-Tetraazatricos-1-Yl Dihydrogen Diphosphate

  • Molecular FormulaC31H53N10O19P3S
  • Average mass994.794 Da
  • Monoisotopic mass994.242188 Da
  • ChemSpider ID25056494

  • defined stereocentres - 6 of 6 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 (4R,21R)-4-carbamoyl-21-hydroxy-22,22-dimethyl-2,10,16,20-tetraoxo-12-thia-3,9,15,19-tetraazatricosan-23- yl dihydrogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(4R,21R)-4-carbamoyl-21-hydroxy-22,22-dimethyl-2,10,16,20-tetraoxo-12-thia-3,9,15,19-tetraazatricosan-23- yldihydrogendiphosphat [German] [ACD/IUPAC Name]
[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r,20r)-20-Carbamoyl-3-Hydroxy-2,2-Dimethyl-4,8,14,22-Tetraoxo-12-Thia-5,9,15,21-Tetraazatricos-1-Yl Dihydrogen Diphosphate
Adenosine, 5'-O-[[[[[(3R,20R)-20-(aminocarbonyl)-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate ) [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 (4R,21R)-4-carbamoyl-21-hydroxy-22,22-diméthyl-2,10,16,20-tétraoxo-12-th ia-3,9,15,19-tétraazatricosan-23-yle [French] [ACD/IUPAC Name]
01K

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 214.2±0.5 cm3
#H bond acceptors: 29
#H bond donors: 14
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -6.69
ACD/LogD (pH 5.5): -12.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 503 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 90.5±7.0 dyne/cm
Molar Volume: 553.7±7.0 cm3

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