1-(5-O-Sulfamoyl-β-D-Ribofuranosyl)-1H-1,2,4-Triazole-3-Carbothioamide

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Properties Simple | Detailed

Formula C8H13N5O6S2
IUPAC Name [(2r,3s,4r,5r)-5-(3-carbamothioyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
Molecular Mass 339.349 g·mol−1
Heat of Formation -778.1 ± 16.7 kJ·mol−1
Dipole Moment 7.69 ± 1.08 D
Volume 343.78 Å 3
Surface Area 286.02 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy 2.19 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(5'-o-sulfamoyl-beta-ribofuranosyl)(1,2,4)triazole-3-thiocarboxamide
  • 1h-1,2,4-triazole-3-carbothioamide, 1-(5-o-(aminosulfonyl)-beta-d-ribofuranosyl)-
  • [(2r,3s,4r,5r)-5-(3-carbamothioyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl sulfamate
  • [(2r,3s,4r,5r)-5-(3-carbamothioyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfamate
  • srtc
  • sulfamic acid [(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-thiocarbamoyl-1,2,4-triazol-1-yl)tetrahydrofuran-2-yl]methyl ester
  • sulfamic acid [(2r,3s,4r,5r)-5-(3-carbamothioyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl ester
CAS Number(s)
  • 123124-29-8
InChIKey PGHJZJNBFSOFNB-AFCXAGJDSA-N
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