(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol

• ChemBase ID: 2894
• Molecular Formular: C11H13NO7
• Molecular Mass: 271.22342
• Monoisotopic Mass: 271.06920176
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1
• InChIKey: DUYYBTBDYZXISX-UKKRHICBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
• IUPAC Traditional name: @4-nitrophenyl-ara; 4-nitrophenyl-ara
• Synonyms: 4-Nitrophenyl-Ara; 4-Nitrophenyl α-L-arabinofuranoside

Database IDs

• CAS Number: 6892-58-6
• MDL Number: MFCD00057269
• Beilstein Number: 1688357
• PubChem SID: 160966341; 46507017
• PubChem CID: 151437

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.264793
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.028068542
• LogD (pH = 7.4): -0.028074391
• Log P: -0.028068468
• Molar Refractivity: 61.5455 cm^3
• Polarizability: 24.139442 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.09
• LOG S: -1.24
• Solubility (Water): 1.58e+01 g/l

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

• Purity: ≥98% (TLC)

DETAILS

DrugBank - DB03196

Drug information: experimental