2-[[(4S)-4-Carboxy-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methylamino]Benzoyl]Amino]Butyl]Carbamoyl]Benzoic Acid
[CAS# 113857-87-7]

Identification

• Name: 2-[[(4S)-4-Carboxy-4-[[4-[(2,4-Diaminopteridin-6-Yl)Methylamino]Benzoyl]Amino]Butyl]Carbamoyl]Benzoic Acid
• Synonyms: 2-[[4-[[4-[(2,4-Diaminopteridin-6-Yl)Methylamino]Benzoyl]Amino]-5-Hydroxy-5-Oxo-Pentyl]Carbamoyl]Benzoic Acid; 2-[[[4-[[[4-[(2,4-Diamino-6-Pteridinyl)Methylamino]Phenyl]-Oxomethyl]Amino]-5-Hydroxy-5-Oxopentyl]Amino]-Oxomethyl]Benzoic Acid; 2-[[4-[[4-[(2,4-Diaminopteridin-6-Yl)Methylamino]Benzoyl]Amino]-5-Hydroxy-5-Keto-Pentyl]Carbamoyl]Benzoic Acid
• Molecular Formula: C₂₇H₂₇N₉O₆
• Molecular Weight: 573.57
• CAS Registry Number: 113857-87-7
• SMILES: C1=NC4=C(N=C1CNC3=CC=C(C(=O)NC(C(=O)O)CCCNC(=O)C2=C(C(=O)O)C=CC=C2)C=C3)C(=NC(=N4)N)N
• InChI: 1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
• InChIKey: NYQPLPNEESYGNO-UHFFFAOYSA-N

Properties

• Density: 1.51g/cm³ (Cal.)