ChemSpider 2D Image | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-4-[[3-(2-hexylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate | C27H48N7O16P3S

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-4-[[3-(2-hexylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate

  • Molecular FormulaC27H48N7O16P3S
  • Average mass851.694 Da
  • Monoisotopic mass851.209106 Da
  • ChemSpider ID26945156

  • 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-(hexylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydroge n 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)-4-[(3-{[2-(hexylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyldihydrogen diphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R)-4-[[3-[[2-(hexylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
hexyl-CoA

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 185.2±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -8.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 401 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 83.9±7.0 dyne/cm
Molar Volume: 492.2±7.0 cm3

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