ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-2-isobutyryl-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dih
ydrogen diphosphate (non-preferred name) | C25H42N7O17P3S

[(2R,3S,4R,5R)-5-(6-Amino-2-isobutyryl-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dih ydrogen diphosphate (non-preferred name)

  • Molecular FormulaC25H42N7O17P3S
  • Average mass837.624 Da
  • Monoisotopic mass837.157043 Da
  • ChemSpider ID29325780
  • 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-2-isobutyryl-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dih ydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-2-isobutyryl-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyldihy drogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]oxy]phosphinyl]oxy]phosphinyl]-2-(2-methyl-1-oxopropyl)-, 3'-(dihydrogen pho sphate) [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-2-isobutyryl-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de (3R)-3-hydroxy-2,2-diméthyl-4-oxo-4-({3-oxo-3-[(2-sulfanylé thyl)amino]propyl}amino)butyle (non-preferred name) [French] [ACD/IUPAC Name]
2-isobutyryl-CoA

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: 1.710
Molar Refractivity: 176.1±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -5.20
ACD/LogD (pH 5.5): -10.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 432 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 90.4±7.0 dyne/cm
Molar Volume: 450.7±7.0 cm3

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