(4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol

• ChemBase ID: 88044
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O1C(O)C[C@H]([C@@H]([C@H]1CO)O)O
• Canonical SMILES: OC[C@H]1OC(O)C[C@H]([C@@H]1O)O
• InChI: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1
• InChIKey: PMMURAAUARKVCB-CERMHHMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: 2-deoxy-D-glucose; deoxyglucose
• Synonyms: 2-Deoxy-D-Arabino-hexose; 2-Deoxy-3-Arabino-hexose; (4R,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol; 2-Deoxy-D-glucose

Database IDs

• CAS Number: 154-17-6
• EC Number: 205-823-0
• MDL Number: MFCD00007013
• PubChem SID: 162075084
• PubChem CID: 439268

CALCULATED PROPERTIES

• Acid pKa: 12.294304
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0319011
• LogD (pH = 7.4): -2.0319066
• Log P: -2.0319011
• Molar Refractivity: 34.4127 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-147°C; 147-147°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: MQ3325000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02101498

White crystals
Purity: 99%