1-Allylxanthosine

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Properties Simple | Detailed

Formula C13H17N4O6
IUPAC Name 1-allyl-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3h-purin-7-ium-4-ide-2,6-dione
Molecular Mass 325.297 g·mol−1
Heat of Formation -790.3 ± 16.7 kJ·mol−1
Dipole Moment 5.45 ± 1.08 D
Volume 355.85 Å 3
Surface Area 312.51 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy -0.67 ± eV
Point Group Symmetry C1
Synonyms
  • 1-allyl-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-3h-purine-2,6-dione
  • 1-allyl-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3h-purine-2,6-dione
  • 1-allyl-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]xanthine
  • 9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enyl-3h-purine-2,6-dione
InChIKey NNMYXNSKGHQLRZ-WOUKDFQISA-N
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