ChemSpider 2D Image | 9-[(6S)-6-C-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-5-deoxy-6-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribo-hexofuranosyl]-9H-purin-6-amin e | C20H27N10O16P3

9-[(6S)-6-C-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-5-deoxy-6-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribo-hexofuranosyl]-9H-purin-6-amin e

  • Molecular FormulaC20H27N10O16P3
  • Average mass756.407 Da
  • Monoisotopic mass756.081909 Da
  • ChemSpider ID2338413

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

9-[(6S)-6-C-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-5-deoxy-6-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribo-hexofuranosyl]-9H-purin-6-amin e [ACD/IUPAC Name]
9-[(6S)-6-C-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-5-desoxy-6-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribo-hexofuranosyl]-9H-purin-6-ami n [German] [ACD/IUPAC Name]
9-[(6S)-6-C-[(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]-5-désoxy-6-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribo-hexofuranosyl]-9H-purin-6-ami ne [French] [ACD/IUPAC Name]
[[1,2-bis[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-y l]ethoxy-hydroxy-phosphoryl]o
10209-67-3 [RN]
Adenosine 5'-(trihydrogen diphosphate), adenylyl-(5'-3')-
ppApA

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

Density: 2.6±0.1 g/cm3
Boiling Point: 1243.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 194.2±3.0 kJ/mol
Flash Point: 706.0±37.1 °C
Index of Refraction: 2.018
Molar Refractivity: 146.4±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.54
ACD/LogD (pH 5.5): -11.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 428 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 189.7±7.0 dyne/cm
Molar Volume: 289.4±7.0 cm3

Click to predict properties on the Chemicalize site


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