1-(5,6-Dideoxy-6-Phosphono-β-D-Ribo-Hexofuranosyl)-1H-1,2,4-Triazole-3-Carboxamide

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Properties Simple | Detailed

Formula C9H15N4O7P
IUPAC Name 2-[(2r,3s,4r,5r)-5-(3-carbamoyl-4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]ethylphosphonic acid
Molecular Mass 322.212 g·mol−1
Heat of Formation -1339.5 ± 16.7 kJ·mol−1
Dipole Moment 4.81 ± 1.08 D
Volume 340.88 Å 3
Surface Area 286.83 Å 2
HOMO Energy -10.22 ± 0.55 eV
LUMO Energy -0.44 ± eV
Point Group Symmetry C1
Synonyms
  • 1,2,4-triazole-3-carboxamide 6'-deoxyhomoribonucleoside 6'-phosphonic acid
  • 1-(5,6-dideoxy-beta-d-ribo-hexofuranosyl-6-phosphonic acid)-1,2,4-triazole-3-carboxamide
  • 2-[(2r,3s,4r,5r)-5-(3-aminocarbonyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-oxolan-2-yl]ethylphosphonic acid
  • 2-[(2r,3s,4r,5r)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]ethylphosphonic acid
  • 2-[(2r,3s,4r,5r)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]ethylphosphonic acid
  • 2-[(2r,3s,4r,5r)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CAS Number(s)
  • 52663-96-4
InChIKey UZCZUTOUKTVYKL-MWKIOEHESA-N
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