N-[4-([(2-Amino-4-Oxo-1,4-Dihydropyrido[3,2-D]Pyrimidin-6-Yl)Methyl]{(2E)-3-[4-Carbamoyl-1-(5-O-Phosphono-β-D-Ribofuranosyl)-1H-Imidazol-5-Yl]-2-Propenoyl}Amino)Benzoyl]-L-Glutamic Acid

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Properties Simple | Detailed

Formula C32H34N9O15P
IUPAC Name (2s)-2-[[4-[(2-amino-4-oxo-pyrido[3,2-d]pyrimidin-6-yl)methyl-[(e)-3-[5-carbamoyl-3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-3-ium-5-ylium-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioic acid
Molecular Mass 815.637 g·mol−1
Heat of Formation -2565.6 ± 16.7 kJ·mol−1
Dipole Moment 7.00 ± 1.08 D
Volume 865.13 Å 3
Surface Area 685.06 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1h-pyrido[6,5-e]pyrimidin-6-yl)methyl-[(e)-3-[5-carbamoyl-3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]acryloyl]amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-pyrido[6,5-e]pyrimidin-6-yl)methyl-[(e)-3-[5-carbamoyl-3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[[(e)-3-[5-aminocarbonyl-3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoyl]-[(2-amino-4-oxo-1h-pyrido[6,5-e]pyrimidin-6-yl)methyl]amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1h-pyrido[6,5-e]pyrimidin-6-yl)methyl-[(e)-3-[5-carbamoyl-3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-tetrahydrofuranyl]-4-imidazolyl]-1-oxoprop-2-enyl]amino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 2-[4-((2-amino-4-oxo-3,4-dihydro-pyrido[3,2-d]pyrimidin-6-ylmethyl)-{3-[5-carbamoyl-3-(3,4- dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-3h-imidazol-4-yl]-acryloyl}-amino)-benzoylamino]- pentanedioic acid
  • beta-dadf, msa, multisubstrate adduct inhibitor
  • ms1
InChIKey XRZABKCMPVBQFX-UGTLBTQMSA-N
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