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-(ethylamino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non- preferred name) | C21H36N7O16P3

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

  • Molecular FormulaC21H36N7O16P3
  • Average mass735.469 Da
  • Monoisotopic mass735.143127 Da
  • ChemSpider ID144961

  • 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-(ethylamino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen 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-(ethylamino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyldihydrogendiphosphat (non-pre ferred name) [German] [ACD/IUPAC Name]
5863-40-1 [RN]
Adenosine, 5'-O-[(S)-[[(R)-[(3R)-4-[[3-(ethylamino)-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-(éthylamino)-3-oxopropyl]amino}-3-hydroxy-2,2-diméthyl-4-oxob utyle [French] [ACD/IUPAC Name]
Acetyl coenzyme A
ACO
Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), 5'-mono(4-((3-(ethylamino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-3-oxobutyl) ester, (R)-
Coenzyme A, desulfo
DCA
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.713
Molar Refractivity: 149.7±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -4.18
ACD/LogD (pH 5.5): -10.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 376 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 100.4±7.0 dyne/cm
Molar Volume: 381.7±7.0 cm3

Click to predict properties on the Chemicalize site


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