N-{[5-Amino-1-(5-O-Phosphono-β-D-Arabinofuranosyl)-1H-Imidazol-4-Yl]Carbonyl}-L-Aspartic Acid

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Properties Simple | Detailed

Formula C13H19N4O12P
IUPAC Name (2s)-2-[[5-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
Molecular Mass 454.283 g·mol−1
Heat of Formation -2364.4 ± 16.7 kJ·mol−1
Dipole Moment 10.09 ± 1.08 D
Volume 460.35 Å 3
Surface Area 408.04 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy 2.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[5-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid
  • (2s)-2-[[5-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
  • (2s)-2-[[5-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
  • (2s)-2-[[5-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbonyl]amino]succinic acid
  • (2s)-2-[[[5-amino-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-tetrahydrofuranyl]-4-imidazolyl]-oxomethyl]amino]butanedioic acid
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InChIKey NAQGHJTUZRHGAC-PSYSQGJASA-N
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