5'-S-[(3R)-1,8-Diamino-3-Octanyl]-5'-Thioadenosine

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Properties Simple | Detailed

Formula C18H31N7O3S
IUPAC Name (2s,3s,4r,5r)-2-[[(1r)-6-amino-1-(2-aminoethyl)hexyl]sulfanylmethyl]-5-(6-aminopurin-9-ium-9-yl)tetrahydrofuran-3,4-diol
Molecular Mass 425.549 g·mol−1
Heat of Formation -427.8 ± 16.7 kJ·mol−1
Dipole Moment 1.92 ± 1.08 D
Volume 508.54 Å 3
Surface Area 409.09 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -0.59 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-[[(3r)-1,8-diaminooctan-3-yl]sulfanylmethyl]oxolane-3,4-diol
  • (2s,3s,4r,5r)-2-[[(1r)-6-amino-1-(2-aminoethyl)hexyl]sulfanylmethyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol
  • (2s,3s,4r,5r)-2-[[[(1r)-6-amino-1-(2-aminoethyl)hexyl]thio]methyl]-5-(6-amino-9-purinyl)tetrahydrofuran-3,4-diol
  • (2s,3s,4r,5r)-2-[[[(1r)-6-amino-1-(2-aminoethyl)hexyl]thio]methyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol
InChIKey YETXSQDQSWLLJR-AJKMGBEJSA-N
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