ChemSpider 2D Image | S-{(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-oxo-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~-diphosp haheptadecan-17-yl} (2E)-2,5-hexadienethioate (non-preferred name) | C27H40N7O17P3S

S-{(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-oxo-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-diphosp haheptadecan-17-yl} (2E)-2,5-hexadienethioate (non-preferred name)

  • Molecular FormulaC27H40N7O17P3S
  • Average mass859.630 Da
  • Monoisotopic mass859.141418 Da
  • ChemSpider ID61714923

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-2,5-Hexadiènethioate de S-{(3S,5R,9R)-1-[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-oxo-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]
(2E)-2,5-Hexadiènethioate de S-{(9R)-1-[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-oxo-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]
9H-Purin-6-amine, 9-[5-O-[(S)-hydroxy[[(R)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2,5-hexadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O- ;phosphono-β-D-erythro-pentofuranosyl-2-ulose]- [ACD/Index Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2,5-hexadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphon ;o-β-D-erythro-pentofuranosyl-2-ulose]- [ACD/Index Name]
S-{(3S,5R,9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-oxo-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-d iphosphaheptadecan-17-yl} (2E)-2,5-hexadienethioate (non-preferred name) [ACD/IUPAC Name]
S-{(3S,5R,9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-oxo-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-d iphosphaheptadecan-17-yl}-(2E)-2,5-hexadienthioat (non-preferred name) [German] [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-oxo-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-diphosp haheptadecan-17-yl} (2E)-2,5-hexadienethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-oxo-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-diphosp haheptadecan-17-yl}-(2E)-2,5-hexadienthioat (non-preferred name) [German] [ACD/IUPAC Name]
hexanoyl-coenzyme A
HXC

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: 1.685
Molar Refractivity: 186.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 9
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -2.86
ACD/LogD (pH 5.5): -9.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 415 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 87.1±7.0 dyne/cm
Molar Volume: 489.4±7.0 cm3

Click to predict properties on the Chemicalize site


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