ChemSpider 2D Image | 2-methylacetoacetyl-CoA | C26H42N7O18P3S

2-methylacetoacetyl-CoA

  • Molecular FormulaC26H42N7O18P3S
  • Average mass865.634 Da
  • Monoisotopic mass865.151978 Da
  • ChemSpider ID17216071
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

2-methylacetoacetyl-CoA
2-Méthyl-3-oxobutanethioate de S-{(9S)-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-11, ;15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
6712-01-2 [RN]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate ) [ACD/Index Name]
S-{(9S)-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-3λ5,5λ5- diphosphaheptadecan-17-yl} 2-methyl-3-oxobutanethioate [ACD/IUPAC Name]
S-{(9S)-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-3λ5,5λ5- diphosphaheptadecan-17-yl}-2-methyl-3-oxobutanthioat [German] [ACD/IUPAC Name]
2-methyl-3-acetoacetyl-CoA
2-Methyl-3-acetoacetyl-Coenzyme A
2-Methylacetoacetyl-coenzyme A
S-(2-methyl-3-oxobutanoate) CoA
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 182.1±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.78
ACD/LogD (pH 5.5): -10.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 92.0±7.0 dyne/cm
Molar Volume: 469.7±7.0 cm3

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