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

• ChemBase ID: 181997
• Molecular Formular: C12H22N4O6
• Molecular Mass: 318.32628
• Monoisotopic Mass: 318.15393444
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCCCCN=[N+]=[N-])CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OCCCCN=[N+]=[N-])[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C12H22N4O6/c1-7(18)15-9-11(20)10(19)8(6-17)22-12(9)21-5-3-2-4-14-16-13/h8-12,17,19-20H,2-6H2,1H3,(H,15,18)/t8-,9-,10-,11-,12-/m1/s1
• InChIKey: CNQOXOXHLJUCIJ-LZQZFOIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-2-(4-azidobutoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-2-(4-azidobutoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164237907
• PubChem CID: 11872209

CALCULATED PROPERTIES

• Acid pKa: 12.218614
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.9839288
• LogD (pH = 7.4): -1.9839348
• Log P: -1.8698831
• Molar Refractivity: 73.8707 cm^3
• Polarizability: 29.09428 Å^3
• Polar Surface Area: 137.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds