Diazoketone Methotrexate
[CAS# 82972-54-1]

Identification

• Name: Diazoketone Methotrexate
• Synonyms: (Z,5S)-5-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-1-Diazonio-6-Hydroxy-6-Oxo-Hex-1-En-2-Olate; (Z,5S)-5-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-1-Diazonio-6-Hydroxy-6-Oxohex-1-En-2-Olate; (Z,5S)-5-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-1-Diazonio-6-Hydroxy-6-Keto-Hex-1-En-2-Olate
• Molecular Formula: C₂₁H₂₂N₁₀O₄
• Molecular Weight: 478.47
• CAS Registry Number: 82972-54-1
• SMILES: [C@H](C(=O)O)(NC(C1=CC=C(C=C1)N(C)CC3=NC2=C(N=C(N=C2N=C3)N)N)=O)CCC(C=[N+]=[N-])=O
• InChI: 1S/C21H22N10O4/c1-31(10-12-8-25-18-16(27-12)17(22)29-21(23)30-18)13-4-2-11(3-5-13)19(33)28-15(20(34)35)7-6-14(32)9-26-24/h2-5,8-9,15H,6-7,10H2,1H3,(H,28,33)(H,34,35)(H4,22,23,25,29,30)/t15-/m0/s1
• InChIKey: DUYMESGXUXXYQB-HNNXBMFYSA-N