3'-Chloromethotrexate
[CAS# 5472-96-8]

Identification

• Name: 3'-Chloromethotrexate
• Synonyms: 2-[[3-Chloro-4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid; 2-[[[3-Chloro-4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; 2-[[3-Chloro-4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Glutaric Acid
• Molecular Formula: C₂₀H₂₁ClN₈O₅
• Molecular Weight: 488.89
• CAS Registry Number: 5472-96-8
• SMILES: C1=C(N=C2C(=N1)N=C(N=C2N)N)CN(C3=CC=C(C=C3Cl)C(=O)NC(C(=O)O)CCC(=O)O)C
• InChI: 1S/C20H21ClN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)
• InChIKey: IYLMHKCROXNDKO-UHFFFAOYSA-N

Properties

• Density: 1.589g/cm³ (Cal.)