(1R,2R,3S,4S,5S)-3-(6-Amino-9H-Purin-9-Yl)-1-(Hydroxymethyl)-6-Oxabicyclo[3.1.0]Hexane-2,4-Diol

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Properties Simple | Detailed

Formula C11H13N5O4
IUPAC Name (1s,2s,3s,4r,5r)-3-(6-aminopurin-9-ium-9-yl)-5-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diol
Molecular Mass 279.252 g·mol−1
Heat of Formation -303.6 ± 16.7 kJ·mol−1
Dipole Moment 1.83 ± 1.08 D
Volume 304.93 Å 3
Surface Area 271.7 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.55 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,3s,4s,5s)-3-(6-amino-9-purinyl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diol
  • (1r,2r,3s,4s,5s)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diol
  • (1r,2r,3s,4s,5s)-3-(6-aminopurin-9-yl)-1-methylol-6-oxabicyclo[3.1.0]hexane-2,4-diol
  • 3-(6-amino-9h-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo(3.1.0)hexane-2,4-diol
  • 6-oxabicyclo(3.1.0)hexane-2,4-diol, 3-(6-amino-9h-purin-9-yl)-1-(hydroxymethyl)-
  • neplanocin b
CAS Number(s)
  • 72877-49-7
InChIKey KFVDGQIFGNKMLJ-WELJQELGSA-N
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