3'-O-(6-O-Acetyl-3,4-Di-O-Phosphono-α-D-Glucopyranosyl)Adenosine 2'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C18H28N5O19P3
IUPAC Name [(2r,3r,4r,5r,6r)-6-[(2r,3r,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-2-(hydroxymethyl)-4-phosphonooxy-tetrahydrofuran-3-yl]oxy-5-hydroxy-3,4-diphosphonooxy-tetrahydropyran-2-yl]methyl acetate
Molecular Mass 711.358 g·mol−1
Heat of Formation -4176.4 ± 16.7 kJ·mol−1
Dipole Moment 6.89 ± 1.08 D
Volume 708.86 Å 3
Surface Area 494.14 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,4r,5r,6r)-6-[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-phosphonooxy-oxolan-3-yl]oxy-5-hydroxy-3,4-diphosphonooxy-oxan-2-yl]methyl ethanoate
  • [(2r,3r,4r,5r,6r)-6-[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-phosphonooxy-tetrahydrofuran-3-yl]oxy-5-hydroxy-3,4-diphosphonooxy-tetrahydropyran-2-yl]methyl acetate
  • acetic acid [(2r,3r,4r,5r,6r)-6-[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-2-methylol-4-phosphonooxy-tetrahydrofuran-3-yl]oxy-5-hydroxy-3,4-diphosphonooxy-tetrahydropyran-2-yl]methyl ester
  • acetic acid [(2r,3r,4r,5r,6r)-6-[[(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-2-(hydroxymethyl)-4-phosphonooxy-3-tetrahydrofuranyl]oxy]-5-hydroxy-3,4-diphosphonooxy-2-tetrahydropyranyl]methyl ester
  • adenophostin b
CAS Number(s)
  • 149091-93-0
InChIKey ZYMMXLQDBUGSID-WKGHCRPTSA-N
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