(4Ar,6R,7R,7Ar)-6-{6-[(2,2-Dimethylpropanoyl)Amino]-9H-Purin-9-Yl}-2-Hydroxy-2-Oxidotetrahydro-4H-Furo[3,2-D][1,3,2]Dioxaphosphinin-7-Yl Pivalate

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Properties Simple | Detailed

Formula C20H28N5O8P
IUPAC Name [(2s,4ar,6r,7r,7ar)-6-[6-[2,2-di(methyl)propanoylamino]purine-1,3,7-triium-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] 2,2-dimethylpropanoate
Molecular Mass 497.439 g·mol−1
Heat of Formation -1501.1 ± 16.7 kJ·mol−1
Dipole Moment 5.91 ± 1.08 D
Volume 552.59 Å 3
Surface Area 457.14 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy -0.77 ± eV
Point Group Symmetry C1
Synonyms
  • 2,2-dimethylpropanoic acid [(1r,6r,8r,9r)-8-[6-[(2,2-dimethyl-1-oxopropyl)amino]-9-purinyl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] ester
  • 2,2-dimethylpropionic acid [(1r,6r,8r,9r)-3-hydroxy-3-keto-8-[6-(pivaloylamino)purin-9-yl]-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] ester
  • [(1r,6r,8r,9r)-8-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] 2,2-dimethylpropanoate
  • adenosine, n-(2,2-dimethyl-1-oxopropyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-(2,2-dimethylpropanoate)
  • n(6),o(2)-dipivaloyl cyclic amp
CAS Number(s)
  • 78232-35-6
InChIKey OFPPCWXYSKTHBG-XNIJJKJLSA-N
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