N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-nitrophenyl)sulfanyl]oxan-3-yl]acetamide

• ChemBase ID: 153357
• Molecular Formular: C14H18N2O7S
• Molecular Mass: 358.36692
• Monoisotopic Mass: 358.08347193
• SMILES: CC(=O)NC1C(C(C(OC1Sc1ccc(cc1)[N+](=O)[O-])CO)O)O
• Canonical SMILES: OCC1OC(Sc2ccc(cc2)[N+](=O)[O-])C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C14H18N2O7S/c1-7(18)15-11-13(20)12(19)10(6-17)23-14(11)24-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)
• InChIKey: XXHJAPWYKMBYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-nitrophenyl)sulfanyl]oxan-3-yl]acetamide
• IUPAC Traditional name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-nitrophenyl)sulfanyl]oxan-3-yl]acetamide
• Synonyms: p-Nitrophenyl 2-acetamido-2-deoxy-1-thio-β-D-glucopyranoside; 4-Nitrophenyl N-acetyl-1-thio-β-D-glucosaminide

Database IDs

• CAS Number: 53735-94-7
• PubChem SID: 162247496
• PubChem CID: 18408198

CALCULATED PROPERTIES

• Acid pKa: 12.041313
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.5485894
• LogD (pH = 7.4): -0.548598
• Log P: -0.54858905
• Molar Refractivity: 85.146 cm^3
• Polarizability: 33.215607 Å^3
• Polar Surface Area: 144.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C14H18N2O7S