ChemSpider 2D Image | S-{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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-dipho sphaheptadecan-17-yl} 1,5-cyclohexadiene-1-carbothioate | C28H42N7O17P3S

S-{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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl} 1,5-cyclohexadiene-1-carbothioate

  • Molecular FormulaC28H42N7O17P3S
  • Average mass873.656 Da
  • Monoisotopic mass873.157043 Da
  • ChemSpider ID389803

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1,5-Cyclohexadiène-1-carbothioate de S-{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-dioxo-3,5-dioxydo-2,4,6-trioxa-11 ;,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[4-[[3-[[2-[(1,5-cyclohexadien-1-ylcarbonyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phospha te) [ACD/Index Name]
S-{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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl} 1,5-cyclohexadiene-1-carbothioate [ACD/IUPAC Name]
S-{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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl}-1,5-cyclohexadien-1-carbothioat [German] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(cyclohexa-1,5-dien-1-yl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(cyclohexa-1,5-dien-1-yl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
148471-94-7 [RN]
COENZYME A,S-1,5-CYCLOHEXADIENE-1-CARBOXYLATE
Cyclohex-1,5-diene-1-carboxyl-CoA
Cyclohex-1,5-diene-1-carboxyl-Coenzyme A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06322 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 188.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -9.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 74.6±0.5 10-24cm3
Surface Tension: 93.7±7.0 dyne/cm
Molar Volume: 477.7±7.0 cm3

Click to predict properties on the Chemicalize site


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