ChemSpider 2D Image | S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan -17-yl} 8-{3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}octanethioate | C39H64N7O18P3S

S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan -17-yl} 8-{3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}octanethioate

  • Molecular FormulaC39H64N7O18P3S
  • Average mass1043.948 Da
  • Monoisotopic mass1043.324097 Da
  • ChemSpider ID24808065

  • Double-bond stereo - Double-bond stereo

More details:

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

8-{3-Oxo-2-[(2E)-2-pentén-1-yl]cyclopentyl}octanethioate de S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6- ;trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[1-oxo-8-[3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl]octyl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]pho sphinyl]-3-O-phosphonopentofuranosyl]- [ACD/Index Name]
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan -17-yl} 8-{3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}octanethioate [ACD/IUPAC Name]
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan -17-yl}-8-{3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}octanthioat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 239.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -6.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 95.0±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 650.0±7.0 cm3

Click to predict properties on the Chemicalize site


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