[(2R,3S,5R)-5-[2-Amino-6-(Aziridin-1-Yl)Purin-9-Yl]-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate

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Properties Simple | Detailed

Formula C12H19N6O12P3
IUPAC Name [[(2r,3s,5r)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 532.234 g·mol−1
Heat of Formation -2704.6 ± 16.7 kJ·mol−1
Dipole Moment 7.06 ± 1.08 D
Volume 515.78 Å 3
Surface Area 434.03 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -1.40 ± eV
Point Group Symmetry C1
Synonyms
  • 6eddtp
  • 9-(2-deoxy-5-o-triphospho-beta-ribofuranosyl)-n(6),n(6)-ethano-2,6-diaminopurine
  • 9h-purin-2-amine, 6-(1-aziridinyl)-9-(2-deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-
  • [(2r,3s,5r)-5-(2-amino-6-ethylenimino-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[2-amino-6-(1-aziridinyl)-9-purinyl]-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
CAS Number(s)
  • 130699-78-4
InChIKey KZPYIXYWYDDYGF-XLPZGREQSA-N
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