(3S,4R,5S,6R)-6-(hydroxymethyl)(5-13C)oxane-2,3,4,5-tetrol

• ChemBase ID: 136548
• Molecular Formular: C6H12O6
• Molecular Mass: 181.14853484
• Monoisotopic Mass: 181.06674294
• SMILES: C([C@@H]1[13C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([C@H]([13C@@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?/m1/s1/i3+1
• InChIKey: WQZGKKKJIJFFOK-XEIQMVQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5S,6R)-6-(hydroxymethyl)(5-^1^3C)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3S,4R,5S,6R)-6-(hydroxymethyl)(5-^1^3C)oxane-2,3,4,5-tetrol
• Synonyms: D-Mannopyranose-4-13C; D-Mannose-4-13C

Database IDs

• MDL Number: MFCD08459869
• PubChem SID: 162230818
• PubChem CID: 71309908

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: 133-140 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 181.14 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H12O6

DETAILS

Sigma Aldrich - 733733

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.