Purin-6-Yl 1-Thio-beta-Glucopyranosiduronic Acid
[CAS# 63425-02-5]

Identification

• Name: Purin-6-Yl 1-Thio-beta-Glucopyranosiduronic Acid
• Synonyms: (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(7H-Purin-6-Ylsulfanyl)Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(7H-Purin-6-Ylthio)-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(7H-Purin-6-Ylthio)Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₁₁H₁₂N₄O₆S
• Molecular Weight: 328.30
• CAS Registry Number: 63425-02-5
• SMILES: [C@H]3(SC2=C1[NH]C=NC1=NC=N2)[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(=O)O
• InChI: 1S/C11H12N4O6S/c16-4-5(17)7(10(19)20)21-11(6(4)18)22-9-3-8(13-1-12-3)14-2-15-9/h1-2,4-7,11,16-18H,(H,19,20)(H,12,13,14,15)/t4-,5-,6+,7-,11-/m0/s1
• InChIKey: GEEUITSLAJGZSK-DEGUGSHBSA-N

Properties

• Density: 1.909g/cm³ (Cal.)
• Boiling point: 826.838°C at 760 mmHg (Cal.)
• Flash point: 453.855°C (Cal.)