7-Hydroxydichloromethotrexate
[CAS# 751-75-7]

Identification

• Name: 7-Hydroxydichloromethotrexate
• Synonyms: (2S)-2-[[3,5-Dichloro-4-[(2,4-Diamino-7-Oxo-8H-Pteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid; (2S)-2-[[[3,5-Dichloro-4-[(2,4-Diamino-7-Oxo-8H-Pteridin-6-Yl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[3,5-Dichloro-4-[(2,4-Diamino-7-Keto-8H-Pteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Glutaric Acid
• Molecular Formula: C₂₀H₂₀Cl₂N₈O₆
• Molecular Weight: 539.33
• CAS Registry Number: 751-75-7
• SMILES: [C@H](NC(=O)C3=CC(=C(N(CC2=NC1=C(N=C(N=C1NC2=O)N)N)C)C(=C3)Cl)Cl)(CCC(O)=O)C(O)=O
• InChI: 1S/C20H20Cl2N8O6/c1-30(6-11-18(34)28-16-13(25-11)15(23)27-20(24)29-16)14-8(21)4-7(5-9(14)22)17(33)26-10(19(35)36)2-3-12(31)32/h4-5,10H,2-3,6H2,1H3,(H,26,33)(H,31,32)(H,35,36)(H5,23,24,27,28,29,34)/t10-/m0/s1
• InChIKey: OMIDGYJIJHQJTO-JTQLQIEISA-N

Properties

• Density: 1.811g/cm³ (Cal.)