N-(2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

• ChemBase ID: 131656
• Molecular Formular: C22H31N3O13
• Molecular Mass: 545.49384
• Monoisotopic Mass: 545.18568807
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(C(OC(C1O)CO)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)CO)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)O)O)NC(=O)C
• InChI: InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: HXQAUFSCNOLKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide
• IUPAC Traditional name: N-(2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide
• Synonyms: 4-Nitrophenyl 2-acetamido-2-deoxy-3-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-α-D-galactopyranoside

Database IDs

• CAS Number: 125455-64-3
• MDL Number: MFCD00079483
• PubChem SID: 162225933; 24897593
• PubChem CID: 4641266

CALCULATED PROPERTIES

• Acid pKa: 11.588891
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -3.00531
• LogD (pH = 7.4): -3.0053346
• Log P: -3.0053093
• Molar Refractivity: 122.1239 cm^3
• Polarizability: 48.971577 Å^3
• Polar Surface Area: 242.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%