ChemSpider 2D Image | 9-{5-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(2E,10Z,13Z,16Z,19Z)-2,10,13,16,19-Docosapentaenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy )phosphoryl]-3-O-phosphono-beta-L-lyxofuranosyl}-9H-purin-6-amine | C43H68N7O17P3S

9-{5-O-[{[{[(3R,4Z)-4-{[(3Z)-3-({2-[(2E,10Z,13Z,16Z,19Z)-2,10,13,16,19-Docosapentaenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy )phosphoryl]-3-O-phosphono-β-L-lyxofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC43H68N7O17P3S
  • Average mass1080.023 Da
  • Monoisotopic mass1079.360474 Da
  • ChemSpider ID35031724

  • 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)-4-{[(3Z)-3-({2-[(2E,10Z,13Z,16Z,19Z)-2,10,13,16,19-Docosapentaenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-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)-4-{[(3Z)-3-({2-[(2E,10Z,13Z,16Z,19Z)-2,10,13,16,19-Docosapentaenoylsulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-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)-4-{[(3Z)-3-({2-[(2E,10Z,13Z,16Z,19Z)-2,10,13,16,19-Docosapentaenoylsulfanyl]éthyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-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-[[(2E,10Z,13Z,16Z,19Z)-1-oxo-2,10,13,16,19-docosapentaen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyp ;hosphinyl]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]-N-[2-({2-[(2E,10Z,13Z,16Z,19Z)-docosa-2,10,13,16,19-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydro
trans,cis,cis,cis,cis-2,10,13,16,19-Docosapentaenoyl-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: 1196.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 185.8±3.0 kJ/mol
Flash Point: 677.3±37.1 °C
Index of Refraction: 1.614
Molar Refractivity: 259.8±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 4
ACD/LogP: 5.61
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 103.0±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 745.3±7.0 cm3

Click to predict properties on the Chemicalize site


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