Lysine-Iodoacetylmethotrexate
[CAS# 82339-36-4]

Identification

• Name: Lysine-Iodoacetylmethotrexate
• 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-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-6-[(2-Iodo-1-Oxoethyl)Amino]Hexanoic Acid; (2S)-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Phenyl]Carbonylamino]-6-(2-Iodoethanoylamino)Hexanoic Acid
• Molecular Formula: C₂₃H₂₈IN₉O₄
• Molecular Weight: 621.44
• CAS Registry Number: 82339-36-4
• SMILES: [C@@H](NC(=O)C3=CC=C(N(CC2=NC1=C(N=C(N=C1N=C2)N)N)C)C=C3)(C(=O)O)CCCCNC(=O)CI
• InChI: 1S/C23H28IN9O4/c1-33(12-14-11-28-20-18(29-14)19(25)31-23(26)32-20)15-7-5-13(6-8-15)21(35)30-16(22(36)37)4-2-3-9-27-17(34)10-24/h5-8,11,16H,2-4,9-10,12H2,1H3,(H,27,34)(H,30,35)(H,36,37)(H4,25,26,28,31,32)/t16-/m0/s1
• InChIKey: NDRPUTRIAJPVPS-INIZCTEOSA-N

Properties

• Density: 1.656g/cm³ (Cal.)