Methotrexate-alpha-Monoamide
[CAS# 71074-47-0]

Identification

• Name: Methotrexate-alpha-Monoamide
• Synonyms: (4S)-5-Amino-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-5-Amino-4-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-5-Oxopentanoic Acid; (4S)-5-Amino-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₂₀H₂₃N₉O₄
• Molecular Weight: 453.46
• CAS Registry Number: 71074-47-0
• SMILES: [C@@H](NC(=O)C3=CC=C(N(CC2=NC1=C(N=C(N=C1N=C2)N)N)C)C=C3)(C(=O)N)CCC(=O)O
• InChI: 1S/C20H23N9O4/c1-29(9-11-8-24-18-15(25-11)16(21)27-20(23)28-18)12-4-2-10(3-5-12)19(33)26-13(17(22)32)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H2,22,32)(H,26,33)(H,30,31)(H4,21,23,24,27,28)/t13-/m0/s1
• InChIKey: PZTCDGVNNVDWMI-ZDUSSCGKSA-N

Properties

• Density: 1.502g/cm³ (Cal.)