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Search term: SAXULFDJRFDTDN (Found by InChIKey (skeleton match))

ChemSpider 2D Image | [(2r,3r,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Bis(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r)-3-Hydroxy-2,2-Dimethyl-4-Oxo-4-({3-Oxo-3-[(2-Sulfanylethyl)amino]propyl}amino)butyl Dihydrogen Diphosphate | C21H37N7O19P4S

[(2r,3r,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Bis(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r)-3-Hydroxy-2,2-Dimethyl-4-Oxo-4-({3-Oxo-3-[(2-Sulfanylethyl)amino]propyl}amino)butyl Dihydrogen Diphosphate

  • Molecular FormulaC21H37N7O19P4S
  • Average mass847.514 Da
  • Monoisotopic mass847.081543 Da
  • ChemSpider ID35035694
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphat e (non-preferred name) [ACD/IUPAC Name]
[(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydro-2-furanyl]methyl-(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyldihydrogendiphosphat ( non-preferred name) [German] [ACD/IUPAC Name]
[(2r,3r,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Bis(Phosphonooxy)tetrahydrofuran-2-Yl]methyl (3r)-3-Hydroxy-2,2-Dimethyl-4-Oxo-4-({3-Oxo-3-[(2-Sulfanylethyl)amino]propyl}amino)butyl Dihydrogen Diphosphate
Adenosine, 5'-O-[(R)-hydroxy[[(R)-hydroxy[(3R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 2',3'-bis(dihydrogen phosphate) [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tétrahydro-2-furanyl]méthyle et de (3R)-3-hydroxy-2,2-diméthyl-4-oxo-4-({3-oxo-3-[(2-sulfanyléthyl)amino]propyl} amino)butyle (non-preferred name) [French] [ACD/IUPAC Name]
AC8

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.745
Molar Refractivity: 167.2±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -6.04
ACD/LogD (pH 5.5): -13.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -15.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 471 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 114.0±7.0 dyne/cm
Molar Volume: 412.3±7.0 cm3

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