ChemSpider 2D Image | (1R)-1-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-4-hydroxy-3,3-dimethyl-5-oxo-5-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)pentyl trihydrogen diphosphate | C21H35N7O13P2S

(1R)-1-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-4-hydroxy-3,3-dimethyl-5-oxo-5-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)pentyl trihydrogen diphosphate

  • Molecular FormulaC21H35N7O13P2S
  • Average mass687.554 Da
  • Monoisotopic mass687.148865 Da
  • ChemSpider ID30805153

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R)-1-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-4-hydroxy-3,3-dimethyl-5-oxo-5-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)pentyl trihydrogen diphosphate [ACD/IUPAC Name]
(1R)-1-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-4-hydroxy-3,3-dimethyl-5-oxo-5-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)pentyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
Trihydrogénodiphosphate de (1R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]-4-hydroxy-3,3-diméthyl-5-oxo-5-({3-oxo-3-[(2-sulfanyléthyl)amino]propyl}amino)pentyle [French] [ACD/IUPAC Name]
3633-59-8 [RN]
3-DEPHOSPHOCOENZYMEA

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 146.7±0.5 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -3.31
ACD/LogD (pH 5.5): -8.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 369 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 95.7±7.0 dyne/cm
Molar Volume: 360.7±7.0 cm3

Click to predict properties on the Chemicalize site


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