Methotrexate alpha-Aspartate
[CAS# 71074-48-1]

Identification

• Name: Methotrexate alpha-Aspartate
• Synonyms: 2-[[2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-Hydroxy-5-Oxo-Pentanoyl]Amino]Butanedioic Acid; 2-[[2-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-5-Hydroxy-1,5-Dioxopentyl]Amino]Butanedioic Acid; 2-[[2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-Hydroxy-5-Keto-Pentanoyl]Amino]Succinic Acid
• Molecular Formula: C₂₄H₂₇N₉O₈
• Molecular Weight: 569.53
• CAS Registry Number: 71074-48-1
• SMILES: C1=C(C(=O)NC(CCC(O)=O)C(=O)NC(CC(O)=O)C(O)=O)C=CC(=C1)N(CC2=NC3=C(N=C2)N=C(N=C3N)N)C
• InChI: 1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(38)29-14(6-7-16(34)35)22(39)30-15(23(40)41)8-17(36)37/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,40,41)(H4,25,26,27,31,32)
• InChIKey: FACPCDZDGSEZOG-UHFFFAOYSA-N

Properties

• Density: 1.57g/cm³ (Cal.)