ChemSpider 2D Image | 5'-O-[Hydroxy({hydroxy[(3R)-3-hydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)propyl]amino}-2,2-dimethyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) | C28H42N7O18P3S

5'-O-[Hydroxy({hydroxy[(3R)-3-hydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)propyl]amino}-2,2-dimethyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)

  • Molecular FormulaC28H42N7O18P3S
  • Average mass889.656 Da
  • Monoisotopic mass889.151978 Da
  • ChemSpider ID61712371

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

5'-O-[(R)-Hydroxy({(R)-hydroxy[(3R)-3-hydroxy-4-{[(3R)-3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)propyl]amino}-2,2-dimethyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adenosin3'-(dihydrogenph osphat) [German] [ACD/IUPAC Name]
5'-O-[(R)-Hydroxy({(R)-hydroxy[(3R)-3-hydroxy-4-{[(3R)-3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)propyl]amino}-2,2-dimethyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[(R)-Hydroxy({(R)-hydroxy[(3R)-3-hydroxy-4-{[(3R)-3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]éthyl}amino)propyl]amino}-2,2-diméthyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adénosine-3'-(dihydrogèn e phosphate) [French] [ACD/IUPAC Name]
5'-O-[Hydroxy({hydroxy[(3R)-3-hydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)propyl]amino}-2,2-dimethyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adenosin3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[Hydroxy({hydroxy[(3R)-3-hydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)propyl]amino}-2,2-dimethyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[Hydroxy({hydroxy[(3R)-3-hydroxy-4-{[3-hydroxy-3-({2-[(2-hydroxybenzoyl)sulfanyl]éthyl}amino)propyl]amino}-2,2-diméthyl-4-oxobutoxy]phosphoryl}oxy)phosphoryl]adénosine-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-hydroxy[[(R)-hydroxy[(3R)-3-hydroxy-4-[[(3R)-3-hydroxy-3-[[2-[(2-hydroxybenzoyl)thio]ethyl]amino]propyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-hydroxy-3-[[2-[(2-hydroxybenzoyl)thio]ethyl]amino]propyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
2NE
Salicylyl Coa

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: 1.728
Molar Refractivity: 189.1±0.5 cm3
#H bond acceptors: 25
#H bond donors: 12
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -1.28
ACD/LogD (pH 5.5): -7.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 442 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 97.4±7.0 dyne/cm
Molar Volume: 474.9±7.0 cm3

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