(2S)-2-[[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid
[CAS# 7171-00-8]

Identification

• Name: (2S)-2-[[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid
• Synonyms: (2S)-2-[[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid; (2S)-2-[[[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-[(2-Amino-4-Keto-1H-Pteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Glutaric Acid
• Molecular Formula: C₂₀H₂₁N₇O₆
• Molecular Weight: 455.43
• CAS Registry Number: 7171-00-8
• SMILES: [C@@H](NC(=O)C3=CC=C(N(CC2=NC1=C(NC(=NC1=O)N)N=C2)C)C=C3)(C(=O)O)CCC(=O)O
• InChI: 1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
• InChIKey: HLIXOCXUWGDBNP-ZDUSSCGKSA-N

Properties

• Density: 1.611g/cm³ (Cal.)