N-{4-[(2-Amino-6-Methyl-4-Oxo-4,7-Dihydro-1H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Sulfanyl]-2-Chlorobenzoyl}-L-Glutamic Acid

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Properties Simple | Detailed

Formula C19H18ClN5O6S
IUPAC Name (2s)-2-[[4-[(2-amino-6-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chloro-benzoyl]amino]pentanedioic acid
Molecular Mass 479.894 g·mol−1
Heat of Formation -865.3 ± 16.7 kJ·mol−1
Dipole Moment 13.44 ± 1.08 D
Volume 516.45 Å 3
Surface Area 427.31 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-6-methyl-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)thio]-2-chloro-benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-6-methyl-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)sulfanyl]-2-chloro-benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-6-methyl-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)sulfanyl]-2-chloro-phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-6-methyl-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)thio]-2-chlorophenyl]-oxomethyl]amino]pentanedioic acid
InChIKey DTVBRZFMWHDIOO-NSHDSACASA-N
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Elements C Cl H O N S