ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyl dihydrogen diphosphate (non-preferred name) | C19H25N7O14P2S

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyl dihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC19H25N7O14P2S
  • Average mass669.453 Da
  • Monoisotopic mass669.065552 Da
  • ChemSpider ID153017

  • defined stereocentres - 8 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 (2R,3S,4S,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyldihydrogendiphosphat (no n-preferred name) [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 (2R,3S,4S,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-4-hydroxy-2-(hydroxyméthyl)tétrahydro- 3-furanyle [French] [ACD/IUPAC Name]
95754-62-4 [RN]
Adenosine 5'-(trihydrogen diphosphate), 5'-3'-ester with 2-β-D-ribofuranosyl-4-thiazolecarboxamide

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1121.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 172.9±3.0 kJ/mol
Flash Point: 632.1±37.1 °C
Index of Refraction: 1.925
Molar Refractivity: 133.5±0.5 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.74
ACD/LogD (pH 5.5): -9.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 375 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 148.2±7.0 dyne/cm
Molar Volume: 281.6±7.0 cm3

Click to predict properties on the Chemicalize site


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