ChemSpider 2D Image | (2R)-2-Amino-6-({[(2S,3R)-3-methyl-2-pyrrolidinyl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl hydrogen phosphate | C22H35N8O9P

(2R)-2-Amino-6-({[(2S,3R)-3-methyl-2-pyrrolidinyl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl hydrogen phosphate

  • Molecular FormulaC22H35N8O9P
  • Average mass586.535 Da
  • Monoisotopic mass586.226440 Da
  • ChemSpider ID20572551
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2R)-2-Amino-6-({[(2S,3R)-3-methyl-2-pyrrolidinyl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl hydrogen phosphate [ACD/IUPAC Name]
(2R)-2-Amino-6-({[(2S,3R)-3-methyl-2-pyrrolidinyl]carbonyl}amino)hexanoyl-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methylhydrogenphosphat [German] [ACD/IUPAC Name]
(2r)-2-Amino-6-({[(2s,3r)-3-Methylpyrrolidin-2-Yl]carbonyl}amino)hexanoyl [(2s,3r,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl Hydrogen (R)-Phosphate
9H-Purin-6-amine, 9-[5-O-[[[(2R)-2-amino-6-[[[(2S,3R)-3-methyl-2-pyrrolidinyl]carbonyl]amino]-1-oxohexyl]oxy]hydroxyphosphinyl]-α-L-arabinofuranosyl]- [ACD/Index Name]
Hydrogénophosphate de (2R)-2-amino-6-({[(2S,3R)-3-méthyl-2-pyrrolidinyl]carbonyl}amino)hexanoyle et de [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]
YLY

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.760
Molar Refractivity: 132.7±0.5 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -5.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 269 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 88.0±7.0 dyne/cm
Molar Volume: 322.6±7.0 cm3

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