(3R,4S,5S,6S)-6-[hydroxy(2H2)methyl](2H5)oxane-2,3,4,5-tetrol

• ChemBase ID: 136586
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: [C@@H]1([C@@H]([C@@H](OC([C@@H]1O)O)CO)O)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1
• InChIKey: WQZGKKKJIJFFOK-ZNVMLXAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6S)-6-[hydroxy(^2H₂)methyl](^2H₅)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3R,4S,5S,6S)-6-[hydroxy(^2H₂)methyl](^2H₅)oxane-2,3,4,5-tetrol
• Synonyms: D-Glucose-C-d7; Deuterated Glucose; Dextrose-C-d7; Labeled Glucose; D-Glucose-1,2,3,4,5,6,6-d7

Database IDs

• CAS Number: 23403-54-5
• MDL Number: MFCD00084147
• PubChem SID: 162230856; 24879246
• PubChem CID: 71309927

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152 °C (dec)(lit.)
• Optical Rotation: [α]25/D +52.0°, c = 2 in H2O (trace NH4OH)
• Mass Shift: M+7

Safety Information

• German water hazard class: 1; 3

Product Information

• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 187.06 by atom % calculation
• Empirical Formula (Hill Notation): C6H5D7O6

DETAILS

Sigma Aldrich - 552003

Packaging
1, 10 g in glass bottle
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 706663

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.