N-[2,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide

• ChemBase ID: 132203
• Molecular Formular: C14H25NO10
• Molecular Mass: 367.349
• Monoisotopic Mass: 367.14784601
• SMILES: CC1C(C(C(C(O1)OC1C(C(OC(C1O)CO)O)NC(=O)C)O)O)O
• Canonical SMILES: OCC1OC(O)C(C(C1O)OC1OC(C)C(C(C1O)O)O)NC(=O)C
• InChI: InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)
• InChIKey: TUXVLTYUDHJDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide
• IUPAC Traditional name: N-[2,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide
• Synonyms: α-L-Fuc-(1→3)-D-GlcNAc; 2-Acetamido-2-deoxy-3-O-α-L-fucopyranosyl-D-glucopyranose; 3α-Fucosyl-N-acetylglucosamine

Database IDs

• CAS Number: 24876-86-6
• MDL Number: MFCD00153896
• PubChem SID: 162226480; 24890938
• PubChem CID: 4218710

CALCULATED PROPERTIES

• Acid pKa: 11.509981
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -3.9445007
• LogD (pH = 7.4): -3.944533
• Log P: -3.9445002
• Molar Refractivity: 77.8943 cm^3
• Polarizability: 32.49977 Å^3
• Polar Surface Area: 178.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%