5-Monobutyl Methotrexate
[CAS# 66147-31-7]

Identification

• Name: 5-Monobutyl Methotrexate
• Synonyms: 5-Butoxy-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-Oxo-Pentanoic Acid; 5-Butoxy-2-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-5-Oxopentanoic Acid; 5-Butoxy-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₂₄H₃₀N₈O₅
• Molecular Weight: 510.55
• CAS Registry Number: 66147-31-7
• SMILES: C1=C(N=C2C(=N1)N=C(N=C2N)N)CN(C3=CC=C(C(=O)NC(C(=O)O)CCC(OCCCC)=O)C=C3)C
• InChI: 1S/C24H30N8O5/c1-3-4-11-37-18(33)10-9-17(23(35)36)29-22(34)14-5-7-16(8-6-14)32(2)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,29,34)(H,35,36)(H4,25,26,27,30,31)
• InChIKey: AJOXYVRHUDHOGM-UHFFFAOYSA-N

Properties

• Density: 1.378g/cm³ (Cal.)