N-{4-[(2-Amino-6-Methyl-4-Oxo-1,4-Dihydrothieno[2,3-D]Pyrimidin-5-Yl)Sulfanyl]Benzoyl}-L-Glutamic Acid

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Formula C19H18N4O6S2+
IUPAC Name (2s)-2-[[4-(2-amino-6-methyl-4-oxo-thieno[2,3-d]pyrimidine-3,7-diium-5-yl)sulfanylbenzoyl]amino]pentanedioic acid
Molecular Mass 462.499 g·mol−1
Heat of Formation -888.3 ± 16.7 kJ·mol−1
Dipole Moment 5.82 ± 1.08 D
Volume 503.79 Å 3
Surface Area 438.2 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy -1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-6-methyl-3h-thieno[5,4-d]pyrimidin-5-yl)thio]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-6-methyl-4-oxo-3h-thieno[5,4-d]pyrimidin-5-yl)sulfanyl]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-6-methyl-4-oxo-3h-thieno[5,4-d]pyrimidin-5-yl)thio]phenyl]-oxomethyl]amino]pentanedioic acid
InChIKey XZCPGLYOPFIZBL-NSHDSACASA-N
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