2-[(4-Butylphenyl)Amino]-2'-Deoxyadenosine 5'-(Tetrahydrogen Triphosphate)

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Properties Simple | Detailed

Formula C20H29N6O12P3
IUPAC Name [[(2r,3s,5r)-5-[6-amino-2-(4-butylanilino)purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 638.399 g·mol−1
Heat of Formation -2876.9 ± 16.7 kJ·mol−1
Dipole Moment 4.42 ± 1.08 D
Volume 664.62 Å 3
Surface Area 556.91 Å 2
HOMO Energy -8.32 ± 0.55 eV
LUMO Energy -1.96 ± eV
Point Group Symmetry C1
Synonyms
  • (2-para-n-butylanilino)deoxy atp
  • 4-n-butylanilino datp
  • [(2r,3s,5r)-5-[6-amino-2-[(4-butylphenyl)amino]-9-purinyl]-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[6-amino-2-[(4-butylphenyl)amino]purin-9-yl]-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[6-amino-2-[(4-butylphenyl)amino]purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[6-amino-2-[(4-butylphenyl)amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • adenosine 5'-(tetrahydrogen triphosphate), 2-((4-butylphenyl)amino)-2'-deoxy-
  • buadatp
  • p-n-butylanilino datp
CAS Number(s)
  • 99304-84-4
InChIKey FIXMJCWSNNGOFC-ARFHVFGLSA-N
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