Sodium (2S)-4-carboxy-2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]butanoate
[CAS# 7532-04-9]

Identification

• Name: Sodium (2S)-4-carboxy-2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]butanoate
• Synonyms: methotrexate monosodium
• Molecular Formula: C₂₀H₂₁N₈NaO₅
• Molecular Weight: 476.42
• CAS Registry Number: 7532-04-9
• EINECS: 231-398-6
• SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Na+]
• InChI: 1S/C20H22N8O5.Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);/q;+1/p-1/t13-;/m0./s1
• InChIKey: BKBBTCORRZMASO-ZOWNYOTGSA-M

Safety Data

• Safety Description: IRRITANT