ChemSpider 2D Image | CARBOXYMETHYL COENZYME *A | C23H38N7O18P3S

CARBOXYMETHYL COENZYME *A

  • Molecular FormulaC23H38N7O18P3S
  • Average mass825.570 Da
  • Monoisotopic mass825.120667 Da
  • ChemSpider ID392675

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(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-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphaicosan-20- oic acid 3,5-dioxide [ACD/IUPAC Name]
(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-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphaicosan-20- säure-3,5-dioxid [German] [ACD/IUPAC Name]
79955-48-9 [RN]
Acide (3R,5S,9R) 3,5-dioxyde de 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-2,4,6-trioxa-18-thia-11,15-diaza-3, 5-diphosphaicosan-20-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-[[(S)-[(3R)-4-[[3-[[2-[(carboxymethyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
CARBOXYMETHYL COENZYME *A
S-(Carboxymethyl)coenzyme A
Carboxymethyl Coenzyme A
Carboxymethyl-coa
Carboxymethyl-coenzyme A
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 168.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -4.47
ACD/LogD (pH 5.5): -11.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 104.5±7.0 dyne/cm
Molar Volume: 423.4±7.0 cm3

Click to predict properties on the Chemicalize site


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