ChemSpider 2D Image | 9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(2-propylpentanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-beta-L-r ibofuranosyl}-9H-purin-6-amine | C29H50N7O17P3S

9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(2-propylpentanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-L-r ibofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC29H50N7O17P3S
  • Average mass893.730 Da
  • Monoisotopic mass893.219666 Da
  • ChemSpider ID35031809

  • 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-[(2-propylpentanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-L-r ibofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(2-propylpentanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-L-r ibofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[{[{[(4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(2-propylpentanoyl)sulfanyl]éthyl}imino)propyl]imino}-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-L-r ibofuranosyl}-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-[(1-oxo-2-propylpentyl)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosp ;hono-β-L-ribofuranosyl]- [ACD/Index Name]
4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-propylpentanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
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: 1117.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 172.2±3.0 kJ/mol
Flash Point: 629.6±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: 25
#Rule of 5 Violations: 3
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -7.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.02
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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