ChemSpider 2D Image | (9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphospha pentacosan-25-oate 3,5-dioxide | C28H41N7O20P3S

(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphospha pentacosan-25-oate 3,5-dioxide

  • Molecular FormulaC28H41N7O20P3S
  • Average mass920.649 Da
  • Monoisotopic mass920.136719 Da
  • ChemSpider ID26330718

  • Charge - Charge

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9R) 3,5-Dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tétrahydro-2-furanyl]-9,21-dihydroxy-8,8-diméthyl-10,14,19-trioxo-3,5-dioxydo-2,4,6-trioxa-18-thia-11,15-diaz a-3,5-diphosphapentacosan-25-oate [French] [ACD/IUPAC Name]
(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphospha pentacosan-25-oat-3,5-dioxid [German] [ACD/IUPAC Name]
(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphospha pentacosan-25-oate 3,5-dioxide [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(6-carboxy-3-hydroxy-1-oxohexyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen ph osphate), ion(5-) [ACD/Index Name]
3-hydroxy-6-carboxyhexanoyl-CoA
3-hydroxypimeloyl-CoA
3-hydroxypimeloyl-CoA(5-)
3-Hydroxypimelyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      Pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. ChEBI CHEBI:57343

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: 12
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -4.38
ACD/LogD (pH 5.5): -11.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 490 Å2
Polarizability:
Surface Tension:
Molar Volume:

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