ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (3,4-dihydroxy-5-phenyltetrahydro-2-furanyl)methyl dihydrogen diphosphate | C21H27N5O13P2

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (3,4-dihydroxy-5-phenyltetrahydro-2-furanyl)methyl dihydrogen diphosphate

  • Molecular FormulaC21H27N5O13P2
  • Average mass619.412 Da
  • Monoisotopic mass619.108032 Da
  • ChemSpider ID166579
  • defined stereocentres - 4 of 8 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)-3,4-dihydroxytetrahydro-2-furanyl]methyl (3,4-dihydroxy-5-phenyltetrahydro-2-furanyl)methyl dihydrogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-(3,4-dihydroxy-5-phenyltetrahydro-2-furanyl)methyldihydrogendiphosphat [German] [ACD/IUPAC Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de (3,4-dihydroxy-5-phényltétrahydro-2-furanyl)méthyle [French] [ACD/IUPAC Name]
68134-82-7 [RN]
Adenosine 5'-(trihydrogen-diphosphate), 5'-5-ester with (S)-1,4-anhydro-1-C-phenyl-D-ribitol
Phenyladenine dinucleotide

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

Density: 2.1±0.1 g/cm3
Boiling Point: 971.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.3±3.0 kJ/mol
Flash Point: 541.5±37.1 °C
Index of Refraction: 1.805
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -7.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 111.9±7.0 dyne/cm
Molar Volume: 300.6±7.0 cm3

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