ChemSpider 2D Image | (3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxytetrahydro-2-furanyl hydrogen {9-[(3S,5S)-5-({[{[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino}(hydroxy)phosphoryl]oxy}methyl)-3-hydroxytetrahydro-2 -furanyl]-9H-purin-6-yl}phosphoramidate | C22H36N6O16P2

(3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxytetrahydro-2-furanyl hydrogen {9-[(3S,5S)-5-({[{[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino}(hydroxy)phosphoryl]oxy}methyl)-3-hydroxytetrahydro-2 -furanyl]-9H-purin-6-yl}phosphoramidate

  • Molecular FormulaC22H36N6O16P2
  • Average mass702.499 Da
  • Monoisotopic mass702.166321 Da
  • ChemSpider ID2299695

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxytetrahydro-2-furanyl hydrogen {9-[(3S,5S)-5-({[{[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino}(hydroxy)phosphoryl]oxy}methyl)-3-hydroxytetrahydro-2 -furanyl]-9H-purin-6-yl}phosphoramidate [ACD/IUPAC Name]
(3R,4R,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-dihydroxytetrahydro-2-furanyl-hydrogen{9-[(3S,5S)-5-({[{[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino}(hydroxy)phosphoryl]oxy}methyl)-3-hydroxytetrahydro-2- furanyl]-9H-purin-6-yl}phosphoramidat [German] [ACD/IUPAC Name]
Hydrogéno{9-[(3S,5S)-5-({[{[(2S,3R)-2,3-dihydroxy-4-méthylpentanoyl]amino}(hydroxy)phosphoryl]oxy}méthyl)-3-hydroxytétrahydro-2-furanyl]-9H-purin-6-yl}phosphoramidate de (3R,4R,5S)-5-[(1R)-1,2-dihydro xyéthyl]-3,4-dihydroxytétrahydro-2-furanyle [French] [ACD/IUPAC Name]
59111-78-3 [RN]
Agrocin
agrocin 84

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.781
Molar Refractivity: 142.1±0.5 cm3
#H bond acceptors: 22
#H bond donors: 11
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -4.92
ACD/LogD (pH 5.5): -9.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 357 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 108.4±7.0 dyne/cm
Molar Volume: 338.4±7.0 cm3

Click to predict properties on the Chemicalize site


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