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

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Properties Simple | Detailed

Formula C18H22N6O11P2
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] 2-(methylamino)benzoate
Molecular Mass 560.348 g·mol−1
Heat of Formation -2250.4 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 571.86 Å 3
Surface Area 469.35 Å 2
HOMO Energy -8.42 ± 0.55 eV
LUMO Energy 1.83 ± eV
Point Group Symmetry C1
Synonyms
  • 2-methylaminobenzoic acid [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]-3-tetrahydrofuranyl] ester
  • 2-methylaminobenzoic acid [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]tetrahydrofuran-3-yl] ester
  • 3'-o-(n-methylanthraniloyl)-adp
  • 3'-o-(n-methylanthraniloyl)adenosine 5'-diphosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] 2-methylaminobenzoate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]tetrahydrofuran-3-yl] 2-methylaminobenzoate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]oxolan-3-yl] 2-methylaminobenzoate
  • adenosine 5'-(trihydrogen diphosphate), 3'-[2-(methylamino)benzoate] (9ci)
CAS Number(s)
  • 85287-55-4
InChIKey ANMCUTJZONROBG-LSCFUAHRSA-N
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