ChemSpider 2D Image | ADP-D-ribose 1''-phosphate | C15H24N5O17P3

ADP-D-ribose 1''-phosphate

  • Molecular FormulaC15H24N5O17P3
  • Average mass639.296 Da
  • Monoisotopic mass639.038025 Da
  • ChemSpider ID23106975

  • 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,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tetrahydro-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-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tetrahydro-2-furanyl]methyldihydrogendiphosphat [German] [ACD/IUPAC Name]
ADP-D-ribose 1''-phosphate
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de [(2R,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tétrahydro-2-furanyl]méthyle (non-prefer red name) [French] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
{[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}phosphonic acid
adenosine 5'-[3-(1-O-phosphono-α-D-ribofuranos-5-O-yl) dihydrogen diphosphate]
ADP-ribose 1''-phosphate
ADP-α-D-ribose 1''-phosphate
Appr1p

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

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

Density: 2.5±0.1 g/cm3
Boiling Point: 1074.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.0±3.0 kJ/mol
Flash Point: 603.5±37.1 °C
Index of Refraction: 1.876
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 22
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.76
ACD/LogD (pH 5.5): -10.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 367 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 171.0±7.0 dyne/cm
Molar Volume: 251.4±7.0 cm3

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