N-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-1,2,3-benzotriazol-4-yl}acetamide

• ChemBase ID: 182018
• Molecular Formular: C14H18N4O6
• Molecular Mass: 338.31592
• Monoisotopic Mass: 338.12263432
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)nnc2c1cccc2NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1nnc2c1cccc2NC(=O)C
• InChI: InChI=1S/C14H18N4O6/c1-6(20)15-7-3-2-4-8-10(7)16-17-18(8)14-13(23)12(22)11(21)9(5-19)24-14/h2-4,9,11-14,19,21-23H,5H2,1H3,(H,15,20)/t9-,11-,12+,13-,14-/m1/s1
• InChIKey: RNBTVKDHOVSFHE-RGCYKPLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-1,2,3-benzotriazol-4-yl}acetamide
• IUPAC Traditional name: N-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,3-benzotriazol-4-yl}acetamide

Database IDs

• PubChem SID: 164237928
• PubChem CID: 7075290

CALCULATED PROPERTIES

• Acid pKa: 11.863976
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.7512945
• LogD (pH = 7.4): -1.751308
• Log P: -1.7512935
• Molar Refractivity: 91.7992 cm^3
• Polarizability: 32.28676 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds