ChemSpider 2D Image | 9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(4-methyl-3-oxopentanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono -beta-L-lyxofuranosyl}-9H-purin-6-amine | C27H44N7O18P3S

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

  • Molecular FormulaC27H44N7O18P3S
  • Average mass879.661 Da
  • Monoisotopic mass879.167664 Da
  • ChemSpider ID35031695

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(4-methyl-3-oxopentanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono ;-β-L-lyxofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(4-methyl-3-oxopentanoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono ;-β-L-lyxofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(4-méthyl-3-oxopentanoyl)sulfanyl]éthyl}imino)propyl]imino}-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono ;-β-L-lyxofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[(4-methyl-1,3-dioxopentyl)thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3- ;O-phosphono-β-L-lyxofuranosyl]- [ACD/Index Name]
(2R)-4-[({[(2S,3S,4R,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-[(4-methyl-3-oxopentanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic
3-Oxo-4-methyl-pentanoyl-CoA

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1141.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.3±3.0 kJ/mol
Flash Point: 644.0±37.1 °C
Index of Refraction: 1.695
Molar Refractivity: 186.7±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -1.80
ACD/LogD (pH 5.5): -9.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 442 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 89.3±7.0 dyne/cm
Molar Volume: 485.7±7.0 cm3

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