ChemSpider 2D Image | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] hydrogen phosphate | C30H40N15O25P5

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] hydrogen phosphate

  • Molecular FormulaC30H40N15O25P5
  • Average mass1165.593 Da
  • Monoisotopic mass1165.100830 Da
  • ChemSpider ID111461

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

65954-93-0 [RN]
Adenosine 5'-(tetrahydrogen triphosphate), adenylyl-(5'-2')-adenylyl-(5'-2')-
Ppapapa
Pppa(1)'P(5)'A(2)'P(5)'A
Pppa2'-5'A2'-5'A
Pppa2'p5'A2'p5'A

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

Density: 2.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.004
Molar Refractivity: 223.9±0.5 cm3
#H bond acceptors: 40
#H bond donors: 16
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -7.26
ACD/LogD (pH 5.5): -16.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -17.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 638 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 190.7±7.0 dyne/cm
Molar Volume: 446.5±7.0 cm3

Click to predict properties on the Chemicalize site


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