(2R)-2-[[(2S)-4-Methyl-2-[5-(6-Oxo-3H-Purin-9-Yl)Pentoxycarbonylamino]Pentanoyl]Amino]-3-Methylsulfanylpropanoic Acid
[CAS# 126869-52-1]

Identification

• Name: (2R)-2-[[(2S)-4-Methyl-2-[5-(6-Oxo-3H-Purin-9-Yl)Pentoxycarbonylamino]Pentanoyl]Amino]-3-Methylsulfanylpropanoic Acid
• Synonyms: (2R)-2-[[(2S)-4-Methyl-2-[5-(6-Oxo-3H-Purin-9-Yl)Pentoxycarbonylamino]Pentanoyl]Amino]-3-Methylsulfanyl-Propanoic Acid; (2R)-2-[[(2S)-4-Methyl-1-Oxo-2-[[Oxo-[5-(6-Oxo-3H-Purin-9-Yl)Pentoxy]Methyl]Amino]Pentyl]Amino]-3-(Methylthio)Propanoic Acid; (2R)-2-[[(2S)-2-[5-(6-Keto-3H-Purin-9-Yl)Pentoxycarbonylamino]-4-Methyl-Pentanoyl]Amino]-3-(Methylthio)Propionic Acid
• Molecular Formula: C₂₁H₃₂N₆O₆S
• Molecular Weight: 496.58
• CAS Registry Number: 126869-52-1
• SMILES: [C@H](NC(OCCCCC[N]1C2=C(N=C1)C(=O)N=CN2)=O)(CC(C)C)C(=O)N[C@@H](CSC)C(O)=O
• InChI: 1S/C21H32N6O6S/c1-13(2)9-14(18(28)25-15(10-34-3)20(30)31)26-21(32)33-8-6-4-5-7-27-12-24-16-17(27)22-11-23-19(16)29/h11-15H,4-10H2,1-3H3,(H,25,28)(H,26,32)(H,30,31)(H,22,23,29)/t14-,15-/m0/s1
• InChIKey: SKBHSRFBICJHSL-GJZGRUSLSA-N

Properties

• Density: 1.409g/cm³ (Cal.)
• Boiling point: 857.9°C at 760 mmHg (Cal.)
• Flash point: 472.7°C (Cal.)