ChemSpider 2D Image | S-{(3S,5R)-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~-diphosphaheptadecan-17-yl} (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenethioate | C31H44N7O20P3S

S-{(3S,5R)-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-3λ5,5λ 5-diphosphaheptadecan-17-yl} (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenethioate

  • Molecular FormulaC31H44N7O20P3S
  • Average mass959.702 Da
  • Monoisotopic mass959.157471 Da
  • ChemSpider ID571228

  • 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)-3-(3,4-Dihydroxy-5-méthoxyphényl)-2-propènethioate de S-{(3S,5R)-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-dio ;xo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-[[(R)-[4-[[3-[[2-[[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxy phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
S-{(3S,5R)-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-3λ5,5λ 5-diphosphaheptadecan-17-yl} (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenethioate [ACD/IUPAC Name]
S-{(3S,5R)-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-3λ5,5λ 5-diphosphaheptadecan-17-yl}-(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenthioat [German] [ACD/IUPAC Name]
59862-14-5 [RN]
5-Hydroxyferuloyl-CoA
FERULOYL COENZYME A
FRE

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

C12203 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 205.0±0.5 cm3
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -2.51
ACD/LogD (pH 5.5): -9.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 468 Å2
Polarizability: 81.3±0.5 10-24cm3
Surface Tension: 91.4±7.0 dyne/cm
Molar Volume: 525.6±7.0 cm3

Click to predict properties on the Chemicalize site


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