Ketotrexate
[CAS# 52196-22-2]

Identification

• Name: Ketotrexate
• Synonyms: Disodium (2S)-2-[[[4-[2-(2-Amino-5-Methyl-4-Oxo-1,6,7,8-Tetrahydropteridin-6-Yl)Ethylamino]Phenyl]-Oxomethyl]Amino]Pentanedioate; Disodium (2S)-2-[[4-[2-(2-Amino-4-Keto-5-Methyl-1,6,7,8-Tetrahydropteridin-6-Yl)Ethylamino]Benzoyl]Amino]Glutarate; Disodium (2S)-2-[[4-[2-(2-Amino-5-Methyl-4-Oxo-1,6,7,8-Tetrahydropteridin-6-Yl)Ethylamino]Phenyl]Carbonylamino]Pentanedioate
• Molecular Formula: C₂₁H₂₅N₇Na₂O₆
• Molecular Weight: 517.45
• CAS Registry Number: 52196-22-2
• SMILES: [C@@H](NC(=O)C3=CC=C(NCCC2N(C1=C(NC(=NC1=O)N)NC2)C)C=C3)(C([O-])=O)CCC([O-])=O.[Na+].[Na+]
• InChI: 1S/C21H27N7O6.2Na/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30;;/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32);;/q;2*+1/p-2/t13?,14-;;/m0../s1
• InChIKey: PASPSZYIMAFFFK-HNYZGNTBSA-L