ChemSpider 2D Image | 9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-{[2-({(2E)-2-[(1E)-1-propen-1-yl]-2-pentenoyl}sulfanyl)ethyl]imino}propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]- 3-O-phosphono-beta-L-ribofuranosyl}-9H-purin-6-amine | C29H46N7O17P3S

9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-{[2-({(2E)-2-[(1E)-1-propen-1-yl]-2-pentenoyl}sulfanyl)ethyl]imino}propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]- 3-O-phosphono-β-L-ribofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC29H46N7O17P3S
  • Average mass889.698 Da
  • Monoisotopic mass889.188354 Da
  • ChemSpider ID59695385

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-{[2-({(2E)-2-[(1E)-1-propen-1-yl]-2-pentenoyl}sulfanyl)ethyl]imino}propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]- ;3-O-phosphono-β-L-ribofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-{[2-({(2E)-2-[(1E)-1-propen-1-yl]-2-pentenoyl}sulfanyl)ethyl]imino}propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]- ;3-O-phosphono-β-L-ribofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-{[2-({(2E)-2-[(1E)-1-propén-1-yl]-2-pentenoyl}sulfanyl)éthyl]imino}propyl]imino}-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]- ;3-O-phosphono-β-L-ribofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[[(4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(2E)-1-oxo-2-[(1E)-1-propen-1-yl]-2-penten-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]h ;ydroxyphosphinyl]-3-O-phosphono-β-L-ribofuranosyl]- [ACD/Index Name]
2,4-diene-Valproic acid-CoA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 1160.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.5±3.0 kJ/mol
Flash Point: 655.4±37.1 °C
Index of Refraction: 1.673
Molar Refractivity: 195.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -7.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 81.7±7.0 dyne/cm
Molar Volume: 520.5±7.0 cm3

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