2-(6-Cyano-1-Hexyn-1-Yl)Adenosine

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Formula C17H20N6O4
IUPAC Name 7-[6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-9-ium-2-yl]hept-6-ynenitrile
Molecular Mass 372.379 g·mol−1
Heat of Formation -172.8 ± 16.7 kJ·mol−1
Dipole Moment 6.60 ± 1.08 D
Volume 433.31 Å 3
Surface Area 382.89 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.21 ± eV
Point Group Symmetry C1
Synonyms
  • 7-[6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-purinyl]hept-6-ynenitrile
  • 7-[6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]hept-6-ynenitrile
  • 7-[6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-2-yl]hept-6-ynenitrile
InChIKey XESHLCLROHUHDE-IWCJZZDYSA-N
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