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

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Properties Simple | Detailed

Formula C23H28IN9O4
IUPAC Name (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-6-[(2-iodoacetyl)amino]hexanoic acid
Molecular Mass 621.431 g·mol−1
Heat of Formation -362.5 ± 16.7 kJ·mol−1
Dipole Moment 8.18 ± 1.08 D
Volume 636.21 Å 3
Surface Area 471.24 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-6-[(2-iodoacetyl)amino]hexanoic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-6-(2-iodoethanoylamino)hexanoic acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-6-[(2-iodo-1-oxoethyl)amino]hexanoic acid
  • l-lysine, n2-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-n6-(iodoacetyl)-
  • lysine iodoacetylmethotrexate
  • lysine-iodoacetyl-methotrexate
  • lysine-iodoacetylmethotrexate
  • n(alpha)-(4-amino-4-deoxy-n(10)-methylpteroyl)-n(epsilon)-(iodoacetyl) lysine
CAS Number(s)
  • 82339-36-4
InChIKey NDRPUTRIAJPVPS-INIZCTEOSA-N
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