ChemSpider 2D Image | (3R)-27-Amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl dihydrogen 
diphosphate | C33H62N11O17P3S

(3R)-27-Amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl dihydrogen diphosphate

  • Molecular FormulaC33H62N11O17P3S
  • Average mass1009.895 Da
  • Monoisotopic mass1009.325867 Da
  • ChemSpider ID17279495
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3R)-27-Amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl dihydrogen diphosphate [ACD/IUPAC Name]
(3R)-27-Amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyldihydrogendi phosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Dihydrogénodiphosphate de (3R)-27-amino-3-hydroxy-2,2-diméthyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yle et de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrah ydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
(3r)-27-Amino-3-Hydroxy-2,2-Dimethyl-4,8,14-Trioxo-12-Thia-5,9,15,19,24-Pentaazaheptacos-1-Yl [(2s,3r,4s,5s)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate
NHQ

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 224.9±0.5 cm3
#H bond acceptors: 28
#H bond donors: 15
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: -5.78
ACD/LogD (pH 5.5): -8.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 480 Å2
Polarizability: 89.2±0.5 10-24cm3
Surface Tension: 82.9±7.0 dyne/cm
Molar Volume: 596.8±7.0 cm3

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