[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-sulfanyloxan-2-yl]methyl acetate

• ChemBase ID: 131480
• Molecular Formular: C14H21NO8S
• Molecular Mass: 363.38344
• Monoisotopic Mass: 363.09878764
• SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1S)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)NC(=O)C)S
• InChI: InChI=1S/C14H21NO8S/c1-6(16)15-11-13(22-9(4)19)12(21-8(3)18)10(23-14(11)24)5-20-7(2)17/h10-14,24H,5H2,1-4H3,(H,15,16)/t10-,11-,12-,13-,14+/m1/s1
• InChIKey: NABDIVBRJQHAOY-KSTCHIGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-sulfanyloxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-sulfanyloxan-2-yl]methyl acetate
• Synonyms: 2-Acetamido-2-deoxy-1-thio-β-D-glucopyranose 3,4,6-triacetate; 2-乙酰氨基-2-脱氧-1-硫代-β-D-吡喃葡萄糖 3,4,6-三乙酸酯

Database IDs

• CAS Number: 51450-09-0
• MDL Number: MFCD00012355
• PubChem SID: 162225758
• PubChem CID: 11132222

CALCULATED PROPERTIES

• Acid pKa: 8.744261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93031955
• LogD (pH = 7.4): -0.947903
• Log P: -0.93008965
• Molar Refractivity: 80.6996 cm^3
• Polarizability: 33.324734 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H21NO8S