(2S)-2-[[(4S)-4-[[4-[(2-Amino-8-Methyl-4-Oxo-1,7-Dihydropteridin-6-Yl)Methylamino]Benzoyl]Amino]-5-Hydroxy-5-Oxopentanoyl]Amino]Pentanedioic Acid
[CAS# 108402-49-9]

Identification

• Name: (2S)-2-[[(4S)-4-[[4-[(2-Amino-8-Methyl-4-Oxo-1,7-Dihydropteridin-6-Yl)Methylamino]Benzoyl]Amino]-5-Hydroxy-5-Oxopentanoyl]Amino]Pentanedioic Acid
• Synonyms: (2S)-2-[[(4S)-4-[[4-[(2-Amino-8-Methyl-4-Oxo-1,7-Dihydropteridin-6-Yl)Methylamino]Benzoyl]Amino]-5-Hydroxy-5-Oxo-Pentanoyl]Amino]Pentanedioic Acid; (2S)-2-[[(4S)-4-[[[4-[(2-Amino-8-Methyl-4-Oxo-1,7-Dihydropteridin-6-Yl)Methylamino]Phenyl]-Oxomethyl]Amino]-5-Hydroxy-1,5-Dioxopentyl]Amino]Pentanedioic Acid; (2S)-2-[[(4S)-4-[[4-[(2-Amino-4-Keto-8-Methyl-1,7-Dihydropteridin-6-Yl)Methylamino]Benzoyl]Amino]-5-Hydroxy-5-Keto-Pentanoyl]Amino]Glutaric Acid
• Molecular Formula: C₂₅H₃₀N₈O₉
• Molecular Weight: 586.56
• CAS Registry Number: 108402-49-9
• SMILES: [C@H](C(=O)O)(NC(CC[C@@H](C(=O)O)NC(C1=CC=C(C=C1)NCC3=NC2=C(NC(=NC2=O)N)N(C3)C)=O)=O)CCC(=O)O
• InChI: 1S/C25H30N8O9/c1-33-11-14(28-19-20(33)31-25(26)32-22(19)38)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,15-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H3,26,31,32,38)/t15-,16-/m0/s1
• InChIKey: VNUXXWFZEBNXLN-HOTGVXAUSA-N

Properties

• Density: 1.633g/cm³ (Cal.)