ChemSpider 2D Image | S-{1-[(2R,3S,4R,5R)-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~-dipho sphaheptadecan-17-yl} (2E,6Z,9Z,12Z,15Z,18Z)-2,6,9,12,15,18-tetracosahexaenethioate (non-preferred name) | C45H70N7O17P3S

S-{1-[(2R,3S,4R,5R)-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-dipho sphaheptadecan-17-yl} (2E,6Z,9Z,12Z,15Z,18Z)-2,6,9,12,15,18-tetracosahexaenethioate (non-preferred name)

  • Molecular FormulaC45H70N7O17P3S
  • Average mass1106.060 Da
  • Monoisotopic mass1105.376221 Da
  • ChemSpider ID35518489

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2E,6Z,9Z,12Z,15Z,18Z)-2,6,9,12,15,18-Tétracosahexaènethioate de S-{1-[(2R,3S,4R,5R)-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} (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,6Z,9Z,12Z,15Z,18Z)-1-oxo-2,6,9,12,15,18-tetracosahexaen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]ph osphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
S-{1-[(2R,3S,4R,5R)-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-dipho sphaheptadecan-17-yl} (2E,6Z,9Z,12Z,15Z,18Z)-2,6,9,12,15,18-tetracosahexaenethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[(2R,3S,4R,5R)-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-dipho sphaheptadecan-17-yl}-(2E,6Z,9Z,12Z,15Z,18Z)-2,6,9,12,15,18-tetracosahexaenthioat (non-preferred name) [German] [ACD/IUPAC Name]
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA

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

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 269.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: 4.48
ACD/LogD (pH 5.5): -3.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 106.6±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 777.3±7.0 cm3

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