ChemSpider 2D Image | (9R,23E)-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-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahex
acos-23-en-26-oic acid 3,5-dioxide | C29H44N7O20P3S

(9R,23E)-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-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahex acos-23-en-26-oic acid 3,5-dioxide

  • Molecular FormulaC29H44N7O20P3S
  • Average mass935.681 Da
  • Monoisotopic mass935.157471 Da
  • ChemSpider ID26333055
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(9R,23E)-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-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahex acos-23-en-26-oic acid 3,5-dioxide [ACD/IUPAC Name]
(9R,23E)-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-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahex acos-23-en-26-säure-3,5-dioxid [German] [ACD/IUPAC Name]
Acide (9R,23E) 3,5-dioxyde de 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-10,14,19,21-tétraoxo-2,4,6-trioxa-18-thia-11,15-d iaza-3,5-diphosphahexacos-23-én-26-oïque [French] [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) [ACD/Index Name]
3-oxo-5,6-dehydrosuberyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • Miscellaneous
    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid. ChEBI CHEBI:63253

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: 1.697
Molar Refractivity: 198.0±0.5 cm3
#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: 473 Å2
Polarizability: 78.5±0.5 10-24cm3
Surface Tension: 93.3±7.0 dyne/cm
Molar Volume: 513.8±7.0 cm3

Click to predict properties on the Chemicalize site






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