ChemSpider 2D Image | (2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-[(9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-17-sulfanyl-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadec-1-yl]tetrah ydro-3-furanyl hydrogen phosphate | C21H35N7O16P3S

(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-[(9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-17-sulfanyl-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadec-1-yl]tetrah ydro-3-furanyl hydrogen phosphate

  • Molecular FormulaC21H35N7O16P3S
  • Average mass766.527 Da
  • Monoisotopic mass766.107910 Da
  • ChemSpider ID10140093

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-[(9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-17-sulfanyl-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadec-1-yl]tetrah 
ydro-3-furanyl hydrogen phosphate [ACD/IUPAC Name]
(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-[(9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-17-sulfanyl-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadec-1-yl]tetrah 
ydro-3-furanylhydrogenphosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(1-) [ACD/Index Name]
Hydrogénophosphate de (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-[(9S)-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-17-sulfanyl-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosp haheptadéc-1-yl]tétrahydro-3-furanyle [French] [ACD/IUPAC Name]
Coenzyme A [Wiki]

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

nchembio856-comp12 [DBID]

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: 23
#H bond donors: 10
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -4.02
ACD/LogD (pH 5.5): -10.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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