ChemSpider 2D Image | [5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate | C21H35N7O13P2S

[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate

  • Molecular FormulaC21H35N7O13P2S
  • Average mass687.554 Da
  • Monoisotopic mass687.148865 Da
  • ChemSpider ID21232585

More details:

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

[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate [ACD/IUPAC Name]
[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyldihydrogendiphosphat [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]pentofuranosyl]- [ACD/Index Name]
Dihydrogénodiphosphate de [5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de 3-hydroxy-2,2-diméthyl-4-oxo-4-({3-oxo-3-[(2-sulfanyléthyl)amino]propyl}amino)butyle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1018.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.8±3.0 kJ/mol
Flash Point: 569.5±37.1 °C
Index of Refraction: 1.727
Molar Refractivity: 147.3±0.5 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -7.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 365 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 90.7±7.0 dyne/cm
Molar Volume: 369.9±7.0 cm3

Click to predict properties on the Chemicalize site


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