(2S)-2-[[4-[2-[(6R)-2-Amino-4-Oxo-5,6,7,8-Tetrahydro-1H-Pyrido[6,5-e]Pyrimidin-6-Yl]Ethylamino]Benzoyl]Amino]Pentanedioic Acid
[CAS# 111113-75-8]

Identification

• Name: (2S)-2-[[4-[2-[(6R)-2-Amino-4-Oxo-5,6,7,8-Tetrahydro-1H-Pyrido[6,5-e]Pyrimidin-6-Yl]Ethylamino]Benzoyl]Amino]Pentanedioic Acid
• Synonyms: (2S)-2-[[[4-[2-[(6R)-2-Amino-4-Oxo-5,6,7,8-Tetrahydro-1H-Pyrido[6,5-E]Pyrimidin-6-Yl]Ethylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-[2-[(6R)-2-Amino-4-Keto-5,6,7,8-Tetrahydro-1H-Pyrido[6,5-E]Pyrimidin-6-Yl]Ethylamino]Benzoyl]Amino]Glutaric Acid; (2S)-2-[[4-[2-[(6R)-2-Amino-4-Oxo-5,6,7,8-Tetrahydro-1H-Pyrido[6,5-E]Pyrimidin-6-Yl]Ethylamino]Phenyl]Carbonylamino]Pentanedioic Acid
• Molecular Formula: C₂₁H₂₆N₆O₆
• Molecular Weight: 458.47
• CAS Registry Number: 111113-75-8
• SMILES: [C@H]2(NC1=C(NC(=NC1=O)N)CC2)CCNC3=CC=C(C(=O)N[C@H](C(=O)O)CCC(=O)O)C=C3
• InChI: 1S/C21H26N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-4,13,15,23-24H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)/t13-,15+/m1/s1
• InChIKey: KWOGIKPULGQYDN-HIFRSBDPSA-N

Properties

• Density: 1.588g/cm³ (Cal.)