ChemSpider 2D Image | [(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl 3-hydroxy-4-[(3-{[2-(hydroxysulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl dihydrogen d iphosphate (non-preferred name) | C21H36N7O17P3S

[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl 3-hydroxy-4-[(3-{[2-(hydroxysulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl dihydrogen d iphosphate (non-preferred name)

  • Molecular FormulaC21H36N7O17P3S
  • Average mass783.534 Da
  • Monoisotopic mass783.110107 Da
  • ChemSpider ID71360697

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl 3-hydroxy-4-[(3-{[2-(hydroxysulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl dihydrogen d iphosphate (non-preferred name) [ACD/IUPAC Name]
[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-3-hydroxy-4-[(3-{[2-(hydroxysulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyldihydrogendip hosphat (non-preferred name) [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[[2-(hydroxythio)ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-β-L-ribofuranosyl]- [ACD/Index Name]
Dihydrogénodiphosphate de [(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de 3-hydroxy-4-[(3-{[2-(hydroxysulfanyl)éthyl]amino}-3-oxopropyl)amino]-2,2 -diméthyl-4-oxobutyle (non-preferred name) [French] [ACD/IUPAC Name]
Oxidized 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: 158.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -3.88
ACD/LogD (pH 5.5): -10.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 422 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 108.1±7.0 dyne/cm
Molar Volume: 394.2±7.0 cm3

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