(2S)-2-[(5S)-3-Chloro-4,5-Dihydro-1,2-Oxazol-5-Yl]-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methylamino]Benzoyl]Amino]Acetic Acid
[CAS# 108743-20-0]

Identification

• Name: (2S)-2-[(5S)-3-Chloro-4,5-Dihydro-1,2-Oxazol-5-Yl]-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methylamino]Benzoyl]Amino]Acetic Acid
• Synonyms: (2S)-2-[(5S)-3-Chloro-4,5-Dihydroisoxazol-5-Yl]-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Acetic Acid; (2S)-2-[(5S)-3-Chloro-4,5-Dihydroisoxazol-5-Yl]-2-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Acetic Acid; (2S)-2-[(5S)-3-Chloro-4,5-Dihydro-1,2-Oxazol-5-Yl]-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Phenyl]Carbonylamino]Ethanoic Acid
• Molecular Formula: C₂₀H₂₀ClN₉O₄
• Molecular Weight: 485.89
• CAS Registry Number: 108743-20-0
• SMILES: [C@@H]1(ON=C(Cl)C1)[C@H](NC(=O)C4=CC=C(N(CC3=NC2=C(N=C(N=C2N=C3)N)N)C)C=C4)C(=O)O
• InChI: 1S/C20H20ClN9O4/c1-30(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)11-4-2-9(3-5-11)18(31)26-14(19(32)33)12-6-13(21)29-34-12/h2-5,7,12,14H,6,8H2,1H3,(H,26,31)(H,32,33)(H4,22,23,24,27,28)/t12-,14-/m0/s1
• InChIKey: KIHCGQIJXRDSSP-JSGCOSHPSA-N

Properties

• Density: 1.738g/cm³ (Cal.)