(3R,4R,5R)-5-(hydroxymethyl)(2-13C)oxolane-2,3,4-triol

• ChemBase ID: 135192
• Molecular Formular: C5H10O5
• Molecular Mass: 151.12255484
• Monoisotopic Mass: 151.05617826
• SMILES: C([C@@H]1[C@H]([C@H]([13CH](O1)O)O)O)O
• Canonical SMILES: OC[C@H]1O[13CH]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1/i5+1
• InChIKey: HMFHBZSHGGEWLO-LZOXQHQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R)-5-(hydroxymethyl)(2-^1^3C)oxolane-2,3,4-triol
• IUPAC Traditional name: (3R,4R,5R)-5-(hydroxymethyl)(2-^1^3C)oxolane-2,3,4-triol
• Synonyms: D-Ribose-1-13C; D-核糖-1-13C

Database IDs

• CAS Number: 70849-24-0
• MDL Number: MFCD00064325
• PubChem SID: 24858819; 162229467; 24881908
• PubChem CID: 16211987

CALCULATED PROPERTIES

• Acid pKa: 11.305696
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3022048
• LogD (pH = 7.4): -2.3022583
• Log P: -2.3022044
• Molar Refractivity: 29.9609 cm^3
• Polarizability: 12.6405 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C (dec.)(lit.); 94 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -20, c = 4 in H2O; [α]20/D -20°, c = 4 in H2O
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 151.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC4H10O5; C5H10O5

DETAILS

Sigma Aldrich - 605352

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.