(3R,4S,5R,6R)-6-(hydroxymethyl)(2,3,4-13C3)oxane-2,3,4,5-tetrol

• ChemBase ID: 136219
• Molecular Formular: C6H12O6
• Molecular Mass: 183.13384451
• Monoisotopic Mass: 183.07345262
• SMILES: C([C@@H]1[C@H]([13C@@H]([13C@H]([13CH](O1)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[13CH](O)[13C@@H]([13C@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?/m1/s1/i4+1,5+1,6+1
• InChIKey: WQZGKKKJIJFFOK-VJPMIEPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6R)-6-(hydroxymethyl)(2,3,4-^1^3C₃)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3R,4S,5R,6R)-6-(hydroxymethyl)(2,3,4-^1^3C₃)oxane-2,3,4,5-tetrol
• Synonyms: Labeled Glucose; D-Glucose-1,2,3-13C3; D-葡萄糖-1,2,3-13C3

Database IDs

• MDL Number: MFCD08459785
• PubChem SID: 162230490
• PubChem CID: 71309671

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(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 183.10 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C3H12O6

DETAILS

Sigma Aldrich - 720127

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.