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

• ChemBase ID: 113489
• Molecular Formular: C8H14N4O5
• Molecular Mass: 246.22056
• Monoisotopic Mass: 246.09641957
• SMILES: C1(C(OC(C(C1O)O)CO)N=[N+]=[N-])NC(=O)C
• Canonical SMILES: OCC1OC(N=[N+]=[N-])C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C8H14N4O5/c1-3(14)10-5-7(16)6(15)4(2-13)17-8(5)11-12-9/h4-8,13,15-16H,2H2,1H3,(H,10,14)
• InChIKey: CCZCDCDASZJFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• Synonyms: N-(2-Azido-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide

Database IDs

• MDL Number: MFCD04336512
• PubChem SID: 162098400
• PubChem CID: 4475356

CALCULATED PROPERTIES

• Acid pKa: 12.1977215
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.5142758
• LogD (pH = 7.4): -2.514282
• Log P: -2.40023
• Molar Refractivity: 53.3172 cm^3
• Polarizability: 21.098665 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -4.486

Product Information

• Purity: 95+%