(2S)-2-[[4-(1,3-Diamino-5,6,6a,7,8,9-Hexahydropyrimido[5,6-e]Indolizin-8-Yl)Benzoyl]Amino]Pentanedioic Acid
[CAS# 103003-96-9]

Identification

• Name: (2S)-2-[[4-(1,3-Diamino-5,6,6a,7,8,9-Hexahydropyrimido[5,6-e]Indolizin-8-Yl)Benzoyl]Amino]Pentanedioic Acid
• Synonyms: (2S)-2-[[[4-(1,3-Diamino-5,6,6A,7,8,9-Hexahydropyrimido[5,6-E]Indolizin-8-Yl)Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-(1,3-Diamino-5,6,6A,7,8,9-Hexahydropyrimido[5,6-E]Indolizin-8-Yl)Benzoyl]Amino]Glutaric Acid; (2S)-2-[[4-(1,3-Diamino-5,6,6A,7,8,9-Hexahydropyrimido[5,6-E]Indolizin-8-Yl)Phenyl]Carbonylamino]Pentanedioic Acid
• Molecular Formula: C₂₂H₂₆N₆O₅
• Molecular Weight: 454.48
• CAS Registry Number: 103003-96-9
• SMILES: [C@@H](NC(=O)C4=CC=C(C3CN2C1=C(N=C(N=C1CCC2C3)N)N)C=C4)(C(=O)O)CCC(=O)O
• InChI: 1S/C22H26N6O5/c23-19-18-15(26-22(24)27-19)6-5-14-9-13(10-28(14)18)11-1-3-12(4-2-11)20(31)25-16(21(32)33)7-8-17(29)30/h1-4,13-14,16H,5-10H2,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)/t13?,14?,16-/m0/s1
• InChIKey: LCGIJUUGFUFBDH-XUJLQICISA-N

Properties

• Density: 1.514g/cm³ (Cal.)