(3R,4S,5R)-(2,3,4,5,6-13C5)oxane-2,3,4,5-tetrol

• ChemBase ID: 135675
• Molecular Formular: C5H10O5
• Molecular Mass: 155.09317419
• Monoisotopic Mass: 155.06959761
• SMILES: [13CH2]1[13C@H]([13C@@H]([13C@H]([13CH](O1)O)O)O)O
• Canonical SMILES: O[13C@@H]1[13CH2]O[13CH]([13C@@H]([13C@H]1O)O)O
• InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1/i1+1,2+1,3+1,4+1,5+1
• InChIKey: SRBFZHDQGSBBOR-DEQZYICDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R)-(2,3,4,5,6-^1^3C₅)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3R,4S,5R)-(2,3,4,5,6-^1^3C₅)oxane-2,3,4,5-tetrol
• Synonyms: D-Xylose-13C5; D-木糖-13C5

Database IDs

• MDL Number: MFCD08459998
• PubChem SID: 162229948
• PubChem CID: 71309367

CALCULATED PROPERTIES

• Acid pKa: 11.310624
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3022048
• LogD (pH = 7.4): -2.3022575
• Log P: -2.3022044
• Molar Refractivity: 29.9609 cm^3
• Polarizability: 12.6405 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °C
• Optical Rotation: [α]20/D +15°, c = 1 in H2O
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 155.00 by atom % calculation
• Empirical Formula (Hill Notation): 13C5H10O5

DETAILS

Sigma Aldrich - 666378

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.