(2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methylsulfanyl]Butanoic Acid
[CAS 75899-14-8]

Identification

• Name: (2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methylsulfanyl]Butanoic Acid
• Synonyms: (2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methylsulfanyl]Butanoic Acid; (2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methylthio]Butanoic Acid; (2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methylthio]Butyric Acid
• Molecular Formula: C₁₄H₂₀N₆O₅S
• Molecular Weight: 384.41
• CAS Registry Number: 75899-14-8
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CSCC[C@H](N)C(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
• InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N

Properties

• Density: 1.912g/cm³ (Cal.)
• Boiling point: 787.457°C at 760 mmHg (Cal.)
• Flash point: 430.038°C (Cal.)

References

• (1): Gutierrez et al.. Transition state analogs of 5\'-methylthioadenosine nucleosidase disrupt quorum sensing, Nature Chemical Biology, 2009