Methyl (2R,3R,3As,4As,5S,6S,7S,8Ar,9Ar)-2-(6-Amino-9H-Purin-9-Yl)-4A,5,6-Trihydroxy-3-Methoxydecahydrofuro[3,2-B]Pyrano[2,3-E]Pyran-7-Carboxylate

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Formula C18H23N5O9
IUPAC Name methyl (1s,3s,4r,5r,7r,9r,11s,12s,13s)-5-(6-aminopurin-9-yl)-1,12,13-trihydroxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
Molecular Mass 453.403 g·mol−1
Heat of Formation -1315.7 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 473.35 Å 3
Surface Area 390.92 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • herbicidin b
  • herbicidine b
CAS Number(s)
  • 55353-32-7
InChIKey GZBSICLBZYSADI-DHNWSQMASA-N
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