(2S,3S,4R,5R)-5-[6-Amino-2-(1-Hexyn-1-Yl)-9H-Purin-9-Yl]-3,4-Dihydroxytetrahydro-2-Furancarboxamide

Molecule SVG Image

Properties Simple | Detailed

Formula C16H20N6O4
IUPAC Name (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-purine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
Molecular Mass 360.368 g·mol−1
Heat of Formation -297.5 ± 16.7 kJ·mol−1
Dipole Moment 2.64 ± 1.08 D
Volume 412.82 Å 3
Surface Area 375.52 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy 2.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-9-purinyl)-3,4-dihydroxy-2-tetrahydrofurancarboxamide
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-purin-9-yl)-3,4-dihydroxy-oxolane-2-carboxamide
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
  • 2-(1-hexyn-1-yl)adenosine-5'-uronamide
CAS Number(s)
  • 142103-07-9
InChIKey XKJDQMIBXVCPBQ-MEQWQQMJSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N