ChemSpider 2D Image | (2R,3S,4S,5S)-4-Hydroxy-2,5-bis(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-3-furanyl (2R,3S,4S)-3,4,5-trihydroxy-1-oxo-2-pentanyl hyd
rogen phosphate | C17H31O18P

(2R,3S,4S,5S)-4-Hydroxy-2,5-bis(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-3-furanyl (2R,3S,4S)-3,4,5-trihydroxy-1-oxo-2-pentanyl hyd rogen phosphate

  • Molecular FormulaC17H31O18P
  • Average mass554.391 Da
  • Monoisotopic mass554.124817 Da
  • ChemSpider ID113152
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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(2R,3S,4S,5S)-4-Hydroxy-2,5-bis(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-3-furanyl (2R,3S,4S)-3,4,5-trihydroxy-1-oxo-2-pentanyl hyd rogen phosphate [ACD/IUPAC Name]
(2R,3S,4S,5S)-4-Hydroxy-2,5-bis(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-3-furanyl-(2R,3S,4S)-3,4,5-trihydroxy-1-oxo-2-pentanylhydr ogenphosphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de (2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxyméthyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}tétrahydro-3-furanyle et de (2R,3S,4S)-3,4,5-tr ihydroxy-1-oxo-2-pentanyle [French] [ACD/IUPAC Name]
(2r,3s,4s,5s)-4-hydroxy-2,5-bis(hydroxymethyl)-5-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}tetrahydrofuran-3-yl(2r,3s,4s)-3,4,5-trihydroxy-1-oxopentan-2-yl hydrogen phosphate(non-preferred name)81617-83-6
[(2R,3S,4S,5S)-4-HYDROXY-2,5-BIS(HYDROXYMETHYL)-5-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-3-YL]OXY[(2R,3S,4S)-3,4,5-TRIHYDROXY-1-OXOPENTAN-2-YL]OXYPHOSPHINIC ACID
77193-02-3 [RN]
Agrocinopine
Agrocinopine A
L-Arabinose, 2-(dihydrogen phosphate), 4'-ester with β-D-fructo-furanosyl-α-D-glucopyranoside

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

Density: 1.8±0.1 g/cm3
Boiling Point: 979.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.8±6.0 kJ/mol
Flash Point: 546.0±37.1 °C
Index of Refraction: 1.643
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -5.36
ACD/LogD (pH 5.5): -9.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 313 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 118.4±5.0 dyne/cm
Molar Volume: 301.6±5.0 cm3

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