N~2~-(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)-L-Lysine

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Properties Simple | Detailed

Formula C21H27N9O3
IUPAC Name (2s)-6-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]hexanoic acid
Molecular Mass 453.498 g·mol−1
Heat of Formation -186.1 ± 16.7 kJ·mol−1
Dipole Moment 0.87 ± 1.08 D
Volume 541.57 Å 3
Surface Area 471.02 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-6-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]hexanoic acid
  • (2s)-6-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]hexanoic acid
  • (2s)-6-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid
  • (2s)-6-amino-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]hexanoic acid
  • admpl
  • l-lysine, n2-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-
  • lysine-methotrexate
  • n(alpha)-(p-amino-4-deoxy-n(10)-methylpteroyl)lysine
CAS Number(s)
  • 80407-56-3
InChIKey XERJQLWAFDLUGV-HNNXBMFYSA-N
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