(2R,3R,4S,5S,6R)-2-(1H-1,2,3-benzotriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 182895
• Molecular Formular: C12H15N3O5
• Molecular Mass: 281.2646
• Monoisotopic Mass: 281.1011706
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)nnc2c1cccc2
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1nnc2c1cccc2
• InChI: InChI=1S/C12H15N3O5/c16-5-8-9(17)10(18)11(19)12(20-8)15-7-4-2-1-3-6(7)13-14-15/h1-4,8-12,16-19H,5H2/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: DGJIWQRFVGEAEV-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-(1H-1,2,3-benzotriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-(1,2,3-benzotriazol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164238805
• PubChem CID: 7075803

CALCULATED PROPERTIES

• Acid pKa: 12.33048
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.989007
• LogD (pH = 7.4): -0.989009
• Log P: -0.9890039
• Molar Refractivity: 76.9362 cm^3
• Polarizability: 27.347534 Å^3
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds