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 C18H24N5O9
IUPAC Name 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
Molecular Mass 454.411 g·mol−1
Heat of Formation -1340.3 ± 16.7 kJ·mol−1
Dipole Moment 1.98 ± 1.08 D
Volume 478.08 Å 3
Surface Area 371.12 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.41 ± eV
Point Group Symmetry C1
Synonyms
  • herbicidin b
  • herbicidine b
CAS Number(s)
  • 55353-32-7
InChIKey GZBSICLBZYSADI-DHNWSQMASA-N
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