ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-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-thioxoethyl)amino]propyl}amino)butyl dihydrogen diphosp hate (non-preferred name) | C21H34N7O16P3S

[(2R,3S,4R,5R)-5-(6-Amino-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-thioxoethyl)amino]propyl}amino)butyl dihydrogen diphosp hate (non-preferred name)

  • Molecular FormulaC21H34N7O16P3S
  • Average mass765.518 Da
  • Monoisotopic mass765.099548 Da
  • ChemSpider ID61713363

  • 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)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-thioxoethyl)amino]propyl}amino)butyl dihydrogen diphosp hate (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)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-thioxoethyl)amino]propyl}amino)butyldihydrogendiphospha t (non-preferred name) [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(2-thioxoethyl)amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Adenosine, 5'-O-[(S)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(2-thioxoethyl)amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(2-thioxoethyl)amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 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 (3R)-3-hydroxy-2,2-diméthyl-4-oxo-4-({3-oxo-3-[(2-thioxoéthyl)amino]prop yl}amino)butyle (non-preferred name) [French] [ACD/IUPAC Name]
CoA
Coenzyme A [Wiki]
MCA
METHYLMALONYL-COENZYME A

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 157.2±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -4.60
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 408 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 102.5±7.0 dyne/cm
Molar Volume: 391.2±7.0 cm3

Click to predict properties on the Chemicalize site


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