ChemSpider 2D Image | (9R,23E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphahexacos-23-en-26-oate 3,5-dioxide | C29H39N7O20P3S

(9R,23E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphahexacos-23-en-26-oate 3,5-dioxide

  • Molecular FormulaC29H39N7O20P3S
  • Average mass930.644 Da
  • Monoisotopic mass930.121094 Da
  • ChemSpider ID26333057

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(9R,23E) 3,5-Dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tétrahydro-2-furanyl]-9-hydroxy-8,8-diméthyl-10,14,19,21-tétraoxo-3,5-dioxydo-2,4,6-trioxa-18-thia-11,15- diaza-3,5-diphosphahexacos-23-én-26-oate [French] [ACD/IUPAC Name]
(9R,23E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphahexacos-23-en-26-oat-3,5-dioxid [German] [ACD/IUPAC Name]
(9R,23E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphahexacos-23-en-26-oate 3,5-dioxide [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(5E)-7-carboxy-1,3-dioxo-5-hepten-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihyd rogen phosphate), ion(5-) [ACD/Index Name]
3-oxo-5,6-dehydrosuberyl-CoA
3-oxo-5,6-dehydrosuberyl-CoA pentaanion
3-oxo-5,6-dehydrosuberyl-CoA(5-)
3-oxo-5,6-didehydrosuberyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxylatoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. ChEBI CHEBI:63255

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 27
#H bond donors: 11
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -3.65
ACD/LogD (pH 5.5): -11.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 487 Å2
Polarizability:
Surface Tension:
Molar Volume:

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