(4S)-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methylamino]Benzoyl]Amino]-5-[[(2S)-1-Hydroxy-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 116819-28-4]

Identification

• Name: (4S)-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methylamino]Benzoyl]Amino]-5-[[(2S)-1-Hydroxy-1-Oxopropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (4S)-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-[[(1S)-2-Hydroxy-1-Methyl-2-Oxo-Ethyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-4-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-5-[[(1S)-2-Hydroxy-1-Methyl-2-Oxoethyl]Amino]-5-Oxopentanoic Acid; (4S)-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-5-[[(1S)-2-Hydroxy-2-Keto-1-Methyl-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₂₃H₂₇N₉O₆
• Molecular Weight: 525.52
• CAS Registry Number: 116819-28-4
• 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[C@H](C(=O)O)C)CCC(=O)O
• InChI: 1S/C23H27N9O6/c1-11(22(37)38)27-21(36)15(7-8-16(33)34)29-20(35)12-3-5-14(6-4-12)32(2)10-13-9-26-19-17(28-13)18(24)30-23(25)31-19/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,27,36)(H,29,35)(H,33,34)(H,37,38)(H4,24,25,26,30,31)/t11-,15-/m0/s1
• InChIKey: IYWOCQLKOJVCQN-NHYWBVRUSA-N

Properties

• Density: 1.495g/cm³ (Cal.)