ChemSpider 2D Image | (2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | C22H33N4O20P3

(2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate

  • Molecular FormulaC22H33N4O20P3
  • Average mass766.433 Da
  • Monoisotopic mass766.090088 Da
  • ChemSpider ID35034906

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3R,4S,5S)-3,4-Dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxyt etrahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
(2R,3R,4S,5S)-3,4-Dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]tetrahydro-2H-pyran-2-yl-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxyt etrahydro-2-furanyl]methyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Dihydrogénodiphosphate de (2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthyl)amino]tétrahydro-2H-pyran-2-yle et de [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro- 1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]

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: 1.683
Molar Refractivity: 152.8±0.4 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -5.59
ACD/LogD (pH 5.5): -11.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 392 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 122.4±5.0 dyne/cm
Molar Volume: 403.0±5.0 cm3

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