2'-Deoxy-3'-O-[2-(Methylamino)Benzoyl]Adenosine 5'-(Trihydrogen Diphosphate)

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Properties Simple | Detailed

Formula C18H22N6O10P2
IUPAC Name [(2r,3s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] 2-(methylamino)benzoate
Molecular Mass 544.349 g·mol−1
Heat of Formation -2062.7 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 562.86 Å 3
Surface Area 481.36 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • 2'(3')-o-n-methylanthraniloyl-adenosine-5'-diphosphate
  • 2-methylaminobenzoic acid [(2r,3s,5r)-5-(6-amino-9-purinyl)-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]-3-tetrahydrofuranyl] ester
  • 2-methylaminobenzoic acid [(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]tetrahydrofuran-3-yl] ester
  • [(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] 2-methylaminobenzoate
  • [(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]tetrahydrofuran-3-yl] 2-methylaminobenzoate
  • mant-adp
  • mnt
InChIKey QPKUEBLEGWBRHC-BFHYXJOUSA-N
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