(4R,5S,6R)-6-(hydroxymethyl)(2-13C)oxane-2,4,5-triol

• ChemBase ID: 136294
• Molecular Formular: C6H12O5
• Molecular Mass: 165.14913484
• Monoisotopic Mass: 165.07182832
• SMILES: C1[C@H]([C@@H]([C@H](O[13CH]1O)CO)O)O
• Canonical SMILES: OC[C@H]1O[13CH](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/i5+1
• InChIKey: PMMURAAUARKVCB-UPKQYVFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6R)-6-(hydroxymethyl)(2-^1^3C)oxane-2,4,5-triol
• IUPAC Traditional name: (4R,5S,6R)-6-(hydroxymethyl)(2-^1^3C)oxane-2,4,5-triol
• Synonyms: 2-Deoxy-D-arabinohexose-1-13C; Labeled Glucose; 2-Deoxy-D-glucose-1-13C

Database IDs

• MDL Number: MFCD08459803
• PubChem SID: 162230564
• PubChem CID: 71309709

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

• Boiling Point: 146-147 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 165.14 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H12O5

DETAILS

Sigma Aldrich - 731978

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.