(2S)-2-[({4-[(2,4-Diamino-6-Pteridinyl)Methyl]-3,4-Dihydro-2H-1,4-Benzothiazin-7-Yl}Carbonyl)Amino]Hexanedioic Acid

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Properties Simple | Detailed

Formula C22H24N8O5S
IUPAC Name (2s)-2-[[(4r)-4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid
Molecular Mass 512.542 g·mol−1
Heat of Formation -549.9 ± 16.7 kJ·mol−1
Dipole Moment 7.33 ± 1.08 D
Volume 571.17 Å 3
Surface Area 481.99 Å 2
HOMO Energy -8.18 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]carbonylamino]hexanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]adipic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-oxomethyl]amino]hexanedioic acid
  • mx-68
InChIKey WEEYASWRWODDTJ-ZDUSSCGKSA-N
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