ChemSpider 2D Image | 2-Amino-4-[({(2S,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydro-2-furanyl}methyl)sulfanyl]butanoic acid | C15H22N6O5S

2-Amino-4-[({(2S,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydro-2-furanyl}methyl)sulfanyl]butanoic acid

  • Molecular FormulaC15H22N6O5S
  • Average mass398.437 Da
  • Monoisotopic mass398.137238 Da
  • ChemSpider ID24675222
  • defined stereocentres - 3 of 5 defined stereocentres


More details:






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

2-Amino-4-[({(2S,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydro-2-furanyl}methyl)sulfanyl]butanoic acid [ACD/IUPAC Name]
2-Amino-4-[({(2S,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydro-2-furanyl}methyl)sulfanyl]butansäure [German] [ACD/IUPAC Name]
Acide 2-amino-4-[({(2S,3S,4R)-3,4-dihydroxy-5-[6-(méthylamino)-9H-purin-9-yl]tétrahydro-2-furanyl}méthyl)sulfanyl]butanoïque [French] [ACD/IUPAC Name]
Adenosine, 5'-S-(3-amino-3-carboxypropyl)-N-methyl-5'-thio- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 770.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 420.0±35.7 °C
Index of Refraction: 1.786
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -2.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 81.4±7.0 dyne/cm
Molar Volume: 224.1±7.0 cm3

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