Found 1 result

Search term: VKKKAAPGXHWXOO-BIEWRJSYSA-I (Found by InChIKey (full match))
ChemSpider 2D Image | (9R)-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-diphospha tetracosan-24-oate 3,5-dioxide | C27H37N7O20P3S

(9R)-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-diphospha tetracosan-24-oate 3,5-dioxide

  • Molecular FormulaC27H37N7O20P3S
  • Average mass904.607 Da
  • Monoisotopic mass904.105408 Da
  • ChemSpider ID26330722

  • Charge - Charge

    defined stereocentres - 5 of 5 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-hydroxy-8,8-diméthyl-10,14,19,21-tétraoxo-3,5-dioxydo-2,4,6-trioxa-18-thia-11,15-diaz a-3,5-diphosphatétracosan-24-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-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphospha tetracosan-24-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-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphospha tetracosan-24-oate 3,5-dioxide [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(5-carboxy-1,3-dioxopentyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phospha te), ion(5-) [ACD/Index Name]
3-Oxoadipyl-CoA
3-oxoadipyl-CoA(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
  • Miscellaneous

    • Chemical Class:

      Pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. ChEBI CHEBI:57348

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: 25
#Rule of 5 Violations: 3
ACD/LogP: -4.16
ACD/LogD (pH 5.5): -11.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.83
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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