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

• ChemBase ID: 134092
• Molecular Formular: C20H35NO15
• Molecular Mass: 529.4896
• Monoisotopic Mass: 529.20066943
• SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)O)O)O)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)NC(=O)C
• InChI: InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1
• InChIKey: PHTAQVMXYWFMHF-GJGMMKECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: 2'-fucosyllactose
• Synonyms: α-Fuc-(1→2)-β-Gal-(1→4)-GlcNAc; 2′-Fucosyl-N-acetyllactosamine; Blood group H trisaccharide; H-Trisaccharide

Database IDs

• MDL Number: MFCD01632613
• PubChem SID: 162228369
• PubChem CID: 53239800

CALCULATED PROPERTIES

• Acid pKa: 11.44474
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -5.7153363
• LogD (pH = 7.4): -5.715374
• Log P: -5.715336
• Molar Refractivity: 110.3076 cm^3
• Polarizability: 46.311768 Å^3
• Polar Surface Area: 257.32 Å^2
• Rotatable Bonds: 7
• 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

• Biological Source: synthetic

DETAILS

Sigma Aldrich - F7297

Other Notes
Human blood group H type trisaccharide.