ChemSpider 2D Image | 2-Amino-4-({1-[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)amino]ethyl}sulfanyl)butanoic acid (non-preferred nam e) | C15H26N7O14P3S

2-Amino-4-({1-[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)amino]ethyl}sulfanyl)butanoic acid (non-preferred nam e)

  • Molecular FormulaC15H26N7O14P3S
  • Average mass653.392 Da
  • Monoisotopic mass653.047119 Da
  • ChemSpider ID24674214

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

2-Amino-4-({1-[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)amino]ethyl}sulfanyl)butanoic acid (non-preferred nam e) [ACD/IUPAC Name]
2-Amino-4-({1-[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)amino]ethyl}sulfanyl)butansäure [German] [ACD/IUPAC Name]
Acide 2-amino-4-({1-[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]-2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)amino]éthyl}sulfanyl)butanoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1087.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.3±3.0 kJ/mol
Flash Point: 611.7±37.1 °C
Index of Refraction: 1.874
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -4.33
ACD/LogD (pH 5.5): -11.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 400 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 159.7±7.0 dyne/cm
Molar Volume: 276.4±7.0 cm3

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