ChemSpider 2D Image | (2R,3R,4S,5R,6R)-4-Amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-1(4H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name ) | C16H27N3O13P2

(2R,3R,4S,5R,6R)-4-Amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-1(4H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name )

  • Molecular FormulaC16H27N3O13P2
  • Average mass531.345 Da
  • Monoisotopic mass531.101929 Da
  • ChemSpider ID61713506

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3R,4S,5R,6R)-4-Amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-1(4H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name ) [ACD/IUPAC Name]
(2R,3R,4S,5R,6R)-4-Amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-1(4H)-pyrimidinyl)tetrahydro-2-furanyl]methyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Dihydrogénodiphosphate de (2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-méthyltétrahydro-2H-pyran-2-yle et de [(2R,3S,5R)-3-hydroxy-5-(5-méthyl-4-oxo-1(4H)-pyrimidinyl)tétrahydro-2-furanyl]méthyle (non-pre ferred name) [French] [ACD/IUPAC Name]
(3r,4s,5r,6r)-4-Amino-3,5-Dihydroxy-6-Methyloxan-2-Yl][hydroxy-[[(2r,3s,5r)-3-Hydroxy-5-(5-Methyl-2,4-Dioxopyrimidin-1-Yl)oxolan-2-Yl]methoxy]phosphoryl]hydrogen Phosphate
T3F

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

Density: 2.0±0.1 g/cm3
Boiling Point: 801.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.7±6.0 kJ/mol
Flash Point: 438.5±37.1 °C
Index of Refraction: 1.715
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -4.27
ACD/LogD (pH 5.5): -8.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 260 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 98.6±7.0 dyne/cm
Molar Volume: 266.4±7.0 cm3

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