ChemSpider 2D Image | (2S,3R,4R,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydro-3-furan yl acetate | C17H25N5O15P2

(2S,3R,4R,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydro-3-furan yl acetate

  • Molecular FormulaC17H25N5O15P2
  • Average mass601.352 Da
  • Monoisotopic mass601.082214 Da
  • ChemSpider ID394253

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3R,4R,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydro-3-furan yl acetate [ACD/IUPAC Name]
(2S,3R,4R,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydro-3-furan yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R,4R,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}méthyl)-2,4-dihydroxytétrahy dro-3-furanyle [French] [ACD/IUPAC Name]
2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE
OAD

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

Density: 2.2±0.1 g/cm3
Boiling Point: 940.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.3±3.0 kJ/mol
Flash Point: 522.4±37.1 °C
Index of Refraction: 1.808
Molar Refractivity: 115.3±0.5 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.65
ACD/LogD (pH 5.5): -8.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 317 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 124.9±7.0 dyne/cm
Molar Volume: 267.8±7.0 cm3

Click to predict properties on the Chemicalize site


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