N(10)-Bromoacetyl-5,8-Dideazafolic Acid
[CAS# 101375-70-6]

Identification

• Name: N(10)-Bromoacetyl-5,8-Dideazafolic Acid
• Synonyms: (2S)-2-[[[4-[(2-Amino-4-Oxo-1H-Quinazolin-6-Yl)Methyl-(2-Bromo-1-Oxoethyl)Amino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-[(2-Amino-4-Keto-1H-Quinazolin-6-Yl)Methyl-(2-Bromoacetyl)Amino]Benzoyl]Amino]Glutaric Acid; (2S)-2-[[4-[(2-Amino-4-Oxo-1H-Quinazolin-6-Yl)Methyl-(2-Bromoethanoyl)Amino]Phenyl]Carbonylamino]Pentanedioic Acid
• Molecular Formula: C₂₃H₂₂BrN₅O₇
• Molecular Weight: 560.36
• CAS Registry Number: 101375-70-6
• SMILES: [C@H](NC(C1=CC=C(C=C1)N(CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)CBr)=O)(CCC(O)=O)C(=O)O
• InChI: 1S/C23H22BrN5O7/c24-10-18(30)29(11-12-1-6-16-15(9-12)21(34)28-23(25)27-16)14-4-2-13(3-5-14)20(33)26-17(22(35)36)7-8-19(31)32/h1-6,9,17H,7-8,10-11H2,(H,26,33)(H,31,32)(H,35,36)(H3,25,27,28,34)/t17-/m0/s1
• InChIKey: WQQZMTLUQMKEPJ-KRWDZBQOSA-N

Properties

• Density: 1.688g/cm³ (Cal.)