(2S)-2-[[4-[(3,5-Diamino-9-Methyl-10-Thia-2,4,7-Triazabicyclo[4.4.0]Deca-1,3,5,7-Tetraen-8-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid
[CAS 82214-96-8]

Identification

• Name: (2S)-2-[[4-[(3,5-Diamino-9-Methyl-10-Thia-2,4,7-Triazabicyclo[4.4.0]Deca-1,3,5,7-Tetraen-8-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid
• Synonyms: (2S)-2-[[4-[(2,4-Diamino-7-Methyl-7H-Pyrimido[5,4-E][1,4]Thiazin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid; (2S)-2-[[[4-[(2,4-Diamino-7-Methyl-7H-Pyrimido[5,4-E][1,4]Thiazin-6-Yl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-[(2,4-Diamino-7-Methyl-7H-Pyrimido[5,4-E][1,4]Thiazin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Glutaric Acid
• Molecular Formula: C₂₁H₂₅N₇O₅S
• Molecular Weight: 487.53
• CAS Registry Number: 82214-96-8
• SMILES: [C@@H](NC(=O)C3=CC=C(N(CC2=NC1=C(N=C(N=C1SC2C)N)N)C)C=C3)(C(=O)O)CCC(=O)O
• InChI: 1S/C21H25N7O5S/c1-10-14(24-16-17(22)26-21(23)27-19(16)34-10)9-28(2)12-5-3-11(4-6-12)18(31)25-13(20(32)33)7-8-15(29)30/h3-6,10,13H,7-9H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,26,27)/t10?,13-/m0/s1
• InChIKey: YHDMLNLRHIHUFB-HQVZTVAUSA-N

Properties

• Density: 1.588g/cm³ (Cal.)