(2S)-2-[[4-[2-(2,4-Diamino-3,5,10-Triazabicyclo[4.4.0]Deca-2,4,7,9,11-Pentaen-9-Yl)Ethyl]Benzoyl]Amino]Pentanedioic Acid
[CAS# 85345-35-3]

Identification

• Name: (2S)-2-[[4-[2-(2,4-Diamino-3,5,10-Triazabicyclo[4.4.0]Deca-2,4,7,9,11-Pentaen-9-Yl)Ethyl]Benzoyl]Amino]Pentanedioic Acid
• Synonyms: (2S)-2-[[[4-[2-(2,4-Diamino-6-Pyrido[6,5-E]Pyrimidinyl)Ethyl]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-[2-(2,4-Diaminopyrido[6,5-E]Pyrimidin-6-Yl)Ethyl]Benzoyl]Amino]Glutaric Acid; (2S)-2-[[4-[2-(2,4-Diaminopyrido[6,5-E]Pyrimidin-6-Yl)Ethyl]Phenyl]Carbonylamino]Pentanedioic Acid
• Molecular Formula: C₂₁H₂₂N₆O₅
• Molecular Weight: 438.44
• CAS Registry Number: 85345-35-3
• SMILES: [C@@H](NC(=O)C3=CC=C(CCC2=NC1=C(N=C(N=C1C=C2)N)N)C=C3)(C(=O)O)CCC(=O)O
• InChI: 1S/C21H22N6O5/c22-18-17-14(26-21(23)27-18)8-7-13(24-17)6-3-11-1-4-12(5-2-11)19(30)25-15(20(31)32)9-10-16(28)29/h1-2,4-5,7-8,15H,3,6,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t15-/m0/s1
• InChIKey: COVDXGKJVVADHM-HNNXBMFYSA-N

Properties

• Density: 1.475g/cm³ (Cal.)