5'-Isobutylthioinosine
[CAS# 67739-76-8]

Identification

• Name: 5'-Isobutylthioinosine
• Synonyms: 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-(Isobutylsulfanylmethyl)Tetrahydrofuran-2-Yl]-3H-Purin-6-One; 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(Isobutylthio)Methyl]-2-Tetrahydrofuranyl]-3H-Purin-6-One; 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(Isobutylthio)Methyl]Tetrahydrofuran-2-Yl]-3H-Purin-6-One
• Molecular Formula: C₁₄H₂₀N₄O₄S
• Molecular Weight: 340.40
• CAS Registry Number: 67739-76-8
• SMILES: [C@@H]3(CSCC(C)C)[C@@H](O)[C@@H](O)[C@H]([N]2C1=C(C(N=CN1)=O)N=C2)O3
• InChI: 1S/C14H20N4O4S/c1-7(2)3-23-4-8-10(19)11(20)14(22-8)18-6-17-9-12(18)15-5-16-13(9)21/h5-8,10-11,14,19-20H,3-4H2,1-2H3,(H,15,16,21)/t8-,10-,11-,14-/m1/s1
• InChIKey: CMFIWMWBTZQTQH-IDTAVKCVSA-N

Properties

• Density: 1.633g/cm³ (Cal.)
• Boiling point: 663.892°C at 760 mmHg (Cal.)
• Flash point: 355.309°C (Cal.)