ChemSpider 2D Image | Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutyl] ester | C22H37N8O18P3

Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutyl] ester

  • Molecular FormulaC22H37N8O18P3
  • Average mass794.493 Da
  • Monoisotopic mass794.143860 Da
  • ChemSpider ID4451083
  • 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-({3-[(3-nitropropyl)amino]-3-oxopropyl}amino)-4-oxobutyl dihydrogen diphosp hate [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-({3-[(3-nitropropyl)amino]-3-oxopropyl}amino)-4-oxobutyldihydrogendiphospha t [German] [ACD/IUPAC Name]
157825-89-3 [RN]
Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutyl] ester
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutoxy]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-({3-[(3-nitropropyl)amino]-3-oxopropyl}ami no)-4-oxobutyle [French] [ACD/IUPAC Name]
NITROMETHYLDETHIA COENZYME A
NMX

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

LI7 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 160.1±0.5 cm3
#H bond acceptors: 26
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -4.41
ACD/LogD (pH 5.5): -10.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 422 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 107.5±7.0 dyne/cm
Molar Volume: 403.7±7.0 cm3

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