6-Chloro-N-(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)-5-Oxo-L-Norleucine

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Properties Simple | Detailed

Formula C21H23ClN8O4
IUPAC Name (2s)-6-chloro-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-hexanoic acid
Molecular Mass 486.912 g·mol−1
Heat of Formation -411.0 ± 16.7 kJ·mol−1
Dipole Moment 7.51 ± 1.08 D
Volume 549.27 Å 3
Surface Area 414.18 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-6-chloro-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-keto-hexanoic acid
  • (2s)-6-chloro-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-hexanoic acid
  • (2s)-6-chloro-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-oxo-hexanoic acid
  • (2s)-6-chloro-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
  • (2s)-6-chloro-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-oxohexanoic acid
  • 4-amino-4-deoxy-n(10)-methylpteroyl-(6-chloro-5-oxo)norleucine
  • chloromethylketone methotrexate
  • l-norleucine, 6-chloro-n-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-5-oxo-
  • methotrexate chloromethylketone analog
CAS Number(s)
  • 83160-47-8
InChIKey WBHNGOGKCVORNA-HNNXBMFYSA-N
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