ChemSpider 2D Image | S-Citryldethia Coenzyme A | C28H46N7O22P3

S-Citryldethia Coenzyme A

  • Molecular FormulaC28H46N7O22P3
  • Average mass925.620 Da
  • Monoisotopic mass925.190857 Da
  • ChemSpider ID25058866
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2R)-2-{(9R,10S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,10-tetrahydroxy-8,8-dimethyl-3,5-dioxido-14,19-dioxo-2,4,6-trioxa-11,15-diaza-3λ 5,5λ5-diphosphaicosan-20-yl}-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2R)-2-{(9R,10S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,10-tetrahydroxy-8,8-dimethyl-3,5-dioxido-14,19-dioxo-2,4,6-trioxa-11,15-diaza-3λ 5,5λ5-diphosphaicosan-20-yl}-2-hydroxysuccinic acid [ACD/IUPAC Name]
Acide (2R)-2-{(9R,10S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9,10-tétrahydroxy-8,8-diméthyl-14,19-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3l ;ambda5,5λ5-diphosphaicosan-20-yl}-2-hydroxysuccinique [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,4S)-4-[[3-[[(6R)-6,7-dicarboxy-6-hydroxy-4-oxoheptyl]amino]-3-oxopropyl]amino]-3,4-dihydroxy-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen ph osphate) [ACD/Index Name]
S-Citryldethia Coenzyme A

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 187.8±0.5 cm3
#H bond acceptors: 29
#H bond donors: 14
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -4.36
ACD/LogD (pH 5.5): -12.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -14.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 491 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 101.9±7.0 dyne/cm
Molar Volume: 483.2±7.0 cm3

Click to predict properties on the Chemicalize site






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