5'-O-[(2,3-Dihydroxybenzoyl)Sulfamoyl]Adenosine

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Properties Simple | Detailed

Formula C17H18N6O9S
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl n-(2,3-dihydroxybenzoyl)sulfamate
Molecular Mass 482.425 g·mol−1
Heat of Formation 614.2 ± 16.7 kJ·mol−1
Dipole Moment 8.37 ± 1.08 D
Volume 395.97 Å 3
Surface Area 347.92 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -3.76 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl n-(2,3-dihydroxyphenyl)carbonylsulfamate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl n-(2,3-dihydroxybenzoyl)sulfamate
  • n-(2,3-dihydroxybenzoyl)sulfamic acid [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester
  • n-[(2,3-dihydroxyphenyl)-oxomethyl]sulfamic acid [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl ester
InChIKey DDOFAAYVEMVKLG-DMEFTLKTSA-N
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