5-Chloro-5,8-Dideazaisoaminopterin
[CAS# 97541-74-7]

Identification

• Name: 5-Chloro-5,8-Dideazaisoaminopterin
• Synonyms: (2S)-2-[[4-[[(2,4-Diamino-5-Chloro-Quinazolin-6-Yl)Amino]Methyl]Benzoyl]Amino]Pentanedioic Acid; (2S)-2-[[[4-[[(2,4-Diamino-5-Chloro-6-Quinazolinyl)Amino]Methyl]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-[[(2,4-Diamino-5-Chloro-Quinazolin-6-Yl)Am
• Molecular Formula: C₂₁H₂₁ClN₆O₅
• Molecular Weight: 472.89
• CAS Registry Number: 97541-74-7
• SMILES: [C@@H](NC(=O)C3=CC=C(CNC2=C(Cl)C1=C(N=C(N=C1C=C2)N)N)C=C3)(C(=O)O)CCC(=O)O
• InChI: 1S/C21H21ClN6O5/c22-17-13(6-5-12-16(17)18(23)28-21(24)27-12)25-9-10-1-3-11(4-2-10)19(31)26-14(20(32)33)7-8-15(29)30/h1-6,14,25H,7-9H2,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)/t14-/m0/s1
• InChIKey: WGIKIIDKTQBKLQ-AWEZNQCLSA-N

Properties

• Density: 1.562g/cm³ (Cal.)