ChemSpider 2D Image | S-{1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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~,5lam bda~5~-diphosphaheptadecan-17-yl} (9Z,12Z)-9,12-octadecadienethioate (non-preferred name) | C39H68N7O17P3S

S-{1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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-3λ5,5lam bda5-diphosphaheptadecan-17-yl} (9Z,12Z)-9,12-octadecadienethioate (non-preferred name)

  • Molecular FormulaC39H68N7O17P3S
  • Average mass1031.980 Da
  • Monoisotopic mass1031.360474 Da
  • ChemSpider ID109486125

  • 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

(9Z,12Z)-9,12-Octadécadiènethioate de S-{1-[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydro-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]
8-Hydroadenosine, 5'-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihy drogen phosphate) [ACD/Index Name]
S-{1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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-3λ5,5lam bda5-diphosphaheptadecan-17-yl} (9Z,12Z)-9,12-octadecadienethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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-3λ5,5lam bda5-diphosphaheptadecan-17-yl}-(9Z,12Z)-9,12-octadecadienthioat (non-preferred name) [German] [ACD/IUPAC Name]

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: 1.598
Molar Refractivity: 245.0±0.4 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 3
ACD/LogP: 3.13
ACD/LogD (pH 5.5): -4.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 416 Å2
Polarizability: 97.1±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 718.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement