ChemSpider 2D Image | 9-[5-O-({(Z)-[(2S)-2-Ammonio-1-oxidanidyl-3-sulfanylpropylidene]amino}sulfonyl)-beta-L-xylofuranosyl]-9H-purin-6-amine | C13H19N7O7S2

9-[5-O-({(Z)-[(2S)-2-Ammonio-1-oxidanidyl-3-sulfanylpropylidene]amino}sulfonyl)-β-L-xylofuranosyl]-9H-purin-6-amine

  • Molecular FormulaC13H19N7O7S2
  • Average mass449.463 Da
  • Monoisotopic mass449.078735 Da
  • ChemSpider ID62565440

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S)-2-Amino-3-sulfanylpropanoyl]sulfamate de [(2S,3S,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]
[(2S,3S,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2S)-2-amino-3-sulfanylpropanoyl]sulfamate (non-preferred name) [ACD/IUPAC Name]
[(2S,3S,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-[(2S)-2-amino-3-sulfanylpropanoyl]sulfamat (non-preferred name) [German] [ACD/IUPAC Name]
9-[5-O-({(Z)-[(2S)-2-Ammonio-1-oxidanidyl-3-sulfanylpropylidene]amino}sulfonyl)-β-L-xylofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
9-[5-O-({(Z)-[(2S)-2-Ammonio-1-oxydanidyl-3-sulfanylpropylidène]amino}sulfonyl)-β-L-xylofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[(1Z,2S)-2-ammonio-1-hydroxy-3-mercaptopropylidene]amino]sulfonyl]-β-L-xylofuranosyl]-, inner salt [ACD/Index Name]
9H-Purin-6-amine, 9-[5-O-[[[(2S)-2-amino-3-mercapto-1-oxopropyl]amino]sulfonyl]-β-L-xylofuranosyl]- [ACD/Index Name]

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: 1.875
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -3.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 265 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 106.3±7.0 dyne/cm
Molar Volume: 213.2±7.0 cm3

Click to predict properties on the Chemicalize site


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