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

• ChemBase ID: 102089
• Molecular Formular: C8H17NO7
• Molecular Mass: 239.22308
• Monoisotopic Mass: 239.10050189
• SMILES: O=C(N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)C.O
• Canonical SMILES: OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C.O
• InChI: InChI=1S/C8H15NO6.H2O/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h4-8,10,12-14H,2H2,1H3,(H,9,11);1H2/t4-,5+,6-,7-,8+;/m1./s1
• InChIKey: VVQPUTSNIMAJPT-UMZZVFJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrate
• IUPAC Traditional name: N-acetyl-α-D-mannosamine hydrate
• Synonyms: N-ACETYL-β-D-MANNOSAMINE HYDRATE

Database IDs

• CAS Number: 4773-29-9
• PubChem SID: 162089591
• PubChem CID: 71299671

CALCULATED PROPERTIES

• Acid pKa: 11.60413
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2205749
• LogD (pH = 7.4): -3.2206008
• Log P: -3.2205744
• Molar Refractivity: 47.0247 cm^3
• Polarizability: 19.398714 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02100109

Hydrate
Purity: ~95%