L-γ-Glutamyl-S-[4-(Ethylamino)-6-(Isopropylamino)-1,3,5-Triazin-2-Yl]-L-Cysteinylglycine

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Properties Simple | Detailed

Formula C18H30N8O6S
IUPAC Name (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
Molecular Mass 486.546 g·mol−1
Heat of Formation -1082.8 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 577.34 Å 3
Surface Area 508.39 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[4-ethylamino-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
  • (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[[4-ethylamino-6-(isopropylamino)-1,3,5-triazin-2-yl]thio]methyl]-2-oxoethyl]amino]-5-oxopentanoic acid
  • (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[[4-ethylamino-6-(isopropylamino)-s-triazin-2-yl]thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid
  • (2s)-2-amino-5-[[(2r)-1-(carboxymethylamino)-3-[[4-ethylamino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
  • (2s)-2-amino-5-[[(2r)-1-(carboxymethylamino)-3-[[4-ethylamino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  • atrazine glutathione conjugate
InChIKey WDLCRTLULMGVMR-QWRGUYRKSA-N
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