ChemSpider 2D Image | 9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(12Z,15Z,18Z,21Z)-12,15,18,21-tetracosatetraenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)p hosphoryl]-3-O-phosphono-beta-L-lyxofuranosyl}-9H-purin-6-amine | C45H74N7O17P3S

9-{5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-{[(3Z)-3-hydroxy-3-({2-[(12Z,15Z,18Z,21Z)-12,15,18,21-tetracosatetraenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)p hosphoryl]-3-O-phosphono-β-L-lyxofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC45H74N7O17P3S
  • Average mass1110.092 Da
  • Monoisotopic mass1109.407471 Da
  • ChemSpider ID35031750

  • Double-bond stereo - Double-bond stereo

    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-[(12Z,15Z,18Z,21Z)-12,15,18,21-tetracosatetraenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)p ;hosphoryl]-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-[(12Z,15Z,18Z,21Z)-12,15,18,21-tetracosatetraenoylsulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)p ;hosphoryl]-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-[(12Z,15Z,18Z,21Z)-12,15,18,21-tetracosatetraenoylsulfanyl]éthyl}imino)propyl]imino}-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)p ;hosphoryl]-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-[[(12Z,15Z,18Z,21Z)-1-oxo-12,15,18,21-tetracosatetraen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxypho ;sphinyl]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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoylsulfanyl]ethyl}-C-hydroxycarboni
all-cis-12,15,18,21-Tetracosatetraenoyl-CoA

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1184.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 183.7±3.0 kJ/mol
Flash Point: 669.9±37.1 °C
Index of Refraction: 1.609
Molar Refractivity: 269.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 6.85
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 106.6±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 777.3±7.0 cm3

Click to predict properties on the Chemicalize site


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