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

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Properties Simple | Detailed

Formula C11H13N5O4
IUPAC Name (1r,2s,3s,4s,5s)-2-(6-aminopurin-9-ium-9-yl)-5-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-3,4-diol
Molecular Mass 279.252 g·mol−1
Heat of Formation -305.2 ± 16.7 kJ·mol−1
Dipole Moment 2.85 ± 1.08 D
Volume 300.96 Å 3
Surface Area 268.49 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.90 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s,3s,4s,5r)-4-(6-amino-9-purinyl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,3-diol
  • (1s,2s,3s,4s,5r)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,3-diol
  • (1s,2s,3s,4s,5r)-4-(6-aminopurin-9-yl)-1-methylol-6-oxabicyclo[3.1.0]hexane-2,3-diol
  • 6-oxabicyclo(3.1.0)hexane-2,3-diol, 4-(6-amino-9h-purin-9-yl)-1-(hydroxymethyl)-, (1s-(1-alpha,2-beta,3-beta,4-alpha,5-alpha))-
  • neplanocin c
CAS Number(s)
  • 72877-48-6
InChIKey UTCNWBUUZPUVLH-GBSPZJCNSA-N
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