Methotrexate-gamma-Aspartate
[CAS# 64801-58-7]

Identification

• Name: Methotrexate-gamma-Aspartate
• Synonyms: 2-[[4-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-Hydroxy-5-Oxo-Pentanoyl]Amino]Butanedioic Acid; 2-[[4-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-5-Hydroxy-1,5-Dioxopentyl]Amino]Butanedioic Acid; 2-[[4-[[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: 64801-58-7
• SMILES: C1=C(N=C2C(=N1)N=C(N=C2N)N)CN(C3=CC=C(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CC(=O)O)C=C3)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(37)30-14(22(38)39)6-7-16(34)29-15(23(40)41)8-17(35)36/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H4,25,26,27,31,32)
• InChIKey: XYYCIYYWAVAWDS-UHFFFAOYSA-N

Properties

• Density: 1.57g/cm³ (Cal.)