ChemSpider 2D Image | CITRYL-THIOETHER-COENZYME *A | C27H44N7O21P3S

CITRYL-THIOETHER-COENZYME *A

  • Molecular FormulaC27H44N7O21P3S
  • Average mass927.659 Da
  • Monoisotopic mass927.152405 Da
  • ChemSpider ID396059

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-{(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-18-thia-11,15-diaza-3la ;mbda5,5λ5-diphosphaicosan-20-yl}-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-{(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-18-thia-11,15-diaza-3la ;mbda5,5λ5-diphosphaicosan-20-yl}-2-hydroxysuccinic acid [ACD/IUPAC Name]
Acide (2S)-2-{(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-18-thia-11,15-dia ;za-3λ5,5λ5-diphosphaicosan-20-yl}-2-hydroxysuccinique [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-[[(S)-[(3R)-4-[[3-[[2-[[(3S)-3,4-dicarboxy-3-hydroxybutyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(di hydrogen phosphate) [ACD/Index Name]
CITRYL-THIOETHER-COENZYME *A
CIC
Citryl-Thioether-Coenzyme A

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 190.1±0.5 cm3
#H bond acceptors: 28
#H bond donors: 13
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -4.55
ACD/LogD (pH 5.5): -12.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -14.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 496 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 102.2±7.0 dyne/cm
Molar Volume: 484.4±7.0 cm3

Click to predict properties on the Chemicalize site


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