ChemSpider 2D Image | S-{(9R)-1-[(2R,3S,4R)-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-3lambda~5~,5lambda~5~-dip hosphaheptadecan-17-yl} (2-methylenecyclopropyl)ethanethioate | C27H42N7O17P3S

S-{(9R)-1-[(2R,3S,4R)-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-dip hosphaheptadecan-17-yl} (2-methylenecyclopropyl)ethanethioate

  • Molecular FormulaC27H42N7O17P3S
  • Average mass861.645 Da
  • Monoisotopic mass861.157043 Da
  • ChemSpider ID142929

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2-Méthylènecyclopropyl)éthanethioate de S-{(9R)-1-[(2R,3S,4R)-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-tri ;oxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[2-(2-methylenecyclopropyl)acetyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-phos phono-D-ribofuranosyl]- [ACD/Index Name]
S-{(9R)-1-[(2R,3S,4R)-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-dip hosphaheptadecan-17-yl} (2-methylenecyclopropyl)ethanethioate [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3S,4R)-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-dip hosphaheptadecan-17-yl}-(2-methylencyclopropyl)ethanthioat [German] [ACD/IUPAC Name]
56898-43-2 [RN]
Coenzyme A, S-(2-methylenecyclopropaneacetate)
Methylenecyclopropyl acetyl-coa
Methylenecyclopropyl acetyl-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: 1.727
Molar Refractivity: 183.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.80
ACD/LogD (pH 5.5): -9.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 95.4±7.0 dyne/cm
Molar Volume: 460.8±7.0 cm3

Click to predict properties on the Chemicalize site


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