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

• ChemBase ID: 125188
• Molecular Formular: C9H17NO5Se
• Molecular Mass: 298.19498
• Monoisotopic Mass: 299.02719365
• SMILES: O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]([Se]C)[C@@H]1NC(=O)C
• Canonical SMILES: C[Se][C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O
• InChI: InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1
• InChIKey: AZZZNYGPGINRNT-ZEBDFXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylselanyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylselanyl)oxan-3-yl]acetamide
• Synonyms: Methyl 2-(acetylamino)-2-deoxy-1-seleno-β-D-galactopyranoside; 1β-Methylseleno-N-acetyl-D-galactosamine

Database IDs

• CAS Number: 526222-32-2
• PubChem SID: 162219538
• PubChem CID: 11551129
• Chemspider ID: 9725907
• Wikipedia Title: 1β-Methylseleno-N-acetyl-D-galactosamine

CALCULATED PROPERTIES

• Acid pKa: 12.210205
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5869002
• LogD (pH = 7.4): -2.5869064
• Log P: -2.5869
• Molar Refractivity: 63.2175 cm^3
• Polarizability: 20.781128 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true