ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-4-({3-[(2-disulfanylethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen dip hosphate | C21H36N7O16P3S2

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-4-({3-[(2-disulfanylethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen dip hosphate

  • Molecular FormulaC21H36N7O16P3S2
  • Average mass799.599 Da
  • Monoisotopic mass799.087280 Da
  • ChemSpider ID152018

  • 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-disulfanylethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen dip hosphate [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-disulfanylethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyldihydrogendipho sphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-[[(S)-[(3R)-4-[[3-[(2-hydrodithioethyl)amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]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 (3R)-4-({3-[(2-disulfanyléthyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-d iméthyl-4-oxobutyle [French] [ACD/IUPAC Name]
81918-99-2 [RN]
Coa persulfide
Coenzyme A persulfide
Coenzyme A, S-mercapto-
COENZYME A, S-MERCAPTO-(9CI)
COS

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: 1.749
Molar Refractivity: 165.0±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -2.85
ACD/LogD (pH 5.5): -9.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 440 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 103.6±7.0 dyne/cm
Molar Volume: 405.6±7.0 cm3

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