ChemSpider 2D Image | S-{(3R,5S,9R)-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~,5lamb da~5~-diphosphaheptadecan-17-yl} (2E)-3-[4-(dimethylamino)phenyl]-2-propenethioate | C32H47N8O17P3S

S-{(3R,5S,9R)-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-3λ5,5lamb da5-diphosphaheptadecan-17-yl} (2E)-3-[4-(dimethylamino)phenyl]-2-propenethioate

  • Molecular FormulaC32H47N8O17P3S
  • Average mass940.745 Da
  • Monoisotopic mass940.199280 Da
  • ChemSpider ID393098

  • 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

(2E)-3-[4-(Diméthylamino)phényl]-2-propènethioate de S-{(3R,5S,9R)-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} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-[[(S)-[(3R)-4-[[3-[[2-[[(2E)-3-[4-(dimethylamino)phenyl]-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyp hosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
S-{(3R,5S,9R)-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-3λ5,5lamb da5-diphosphaheptadecan-17-yl} (2E)-3-[4-(dimethylamino)phenyl]-2-propenethioate [ACD/IUPAC Name]
S-{(3R,5S,9R)-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-3λ5,5lamb da5-diphosphaheptadecan-17-yl}-(2E)-3-[4-(dimethylamino)phenyl]-2-propenthioat [German] [ACD/IUPAC Name]
4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
DAK

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 210.3±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -8.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 422 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 82.6±7.0 dyne/cm
Molar Volume: 550.7±7.0 cm3

Click to predict properties on the Chemicalize site


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