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Search term: ZLCOQKCHOKULQU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1R)-5-[(R)-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]{[hydroxy(phosphonooxy)phosphoryl]oxy}methyl]-1,5-anhydro-1-[(1S)-1,2-dihydroxyethyl]-D-arabinitol | C17H27N5O16P2

(1R)-5-[(R)-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]{[hydroxy(phosphonooxy)phosphoryl]oxy}methyl]-1,5-anhydro-1-[(1S)-1,2-dihydroxyethyl]-D-arabinitol

  • Molecular FormulaC17H27N5O16P2
  • Average mass619.368 Da
  • Monoisotopic mass619.092773 Da
  • ChemSpider ID117685
  • defined stereocentres - 9 of 11 defined stereocentres


More details:






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

(1R)-5-[(R)-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]{[hydroxy(phosphonooxy)phosphoryl]oxy}methyl]-1,5-anhydro-1-[(1S)-1,2-dihydroxyethyl]-D-arabinitol [ACD/IUPAC Name]
(1R)-5-[(R)-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]{[hydroxy(phosphonooxy)phosphoryl]oxy}methyl]-1,5-anhydro-1-[(1S)-1,2-dihydroxyethyl]-D-arabinitol [German] [ACD/IUPAC Name]
(1R)-5-[(R)-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]{[hydroxy(phosphonooxy)phosphoryl]oxy}méthyl]-1,5-anhydro-1-[(1S)-1,2-dihydroxyéthyl]-D-arabinitol [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(6ξ)-6,10-anhydro-5-O-[hydroxy(phosphonooxy)phosphinyl]-L-glycero-D-manno-β-D-allo-dodecofuranosyl]- [ACD/Index Name]
80186-87-4 [RN]
Adenosine 5'-(trihydrogen diphosphate), mono-D-glycero-D-manno-heptopyranosyl ester
Adenosine 5'-diphosphate-glycero-mannoheptose
Adpgmh

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

Density: 2.5±0.1 g/cm3
Boiling Point: 1106.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 170.4±3.0 kJ/mol
Flash Point: 623.0±37.1 °C
Index of Refraction: 1.901
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -4.44
ACD/LogD (pH 5.5): -10.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 363 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 161.0±7.0 dyne/cm
Molar Volume: 247.4±7.0 cm3

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