(3S,4S,5R)-(3,4,5,6-13C4)oxane-2,3,4,5-tetrol

• ChemBase ID: 136576
• Molecular Formular: C5H10O5
• Molecular Mass: 154.10051935
• Monoisotopic Mass: 154.06624277
• SMILES: [13CH2]1[13C@H]([13C@H]([13C@H](C(O1)O)O)O)O
• Canonical SMILES: O[13C@@H]1[13CH2]OC([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
• InChIKey: SRBFZHDQGSBBOR-OCBIYWEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5R)-(3,4,5,6-^1^3C₄)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3S,4S,5R)-(3,4,5,6-^1^3C₄)oxane-2,3,4,5-tetrol
• Synonyms: D-Ribose-2,3,4,5-13C4; D-核糖-2,3,4,5-13C4

Database IDs

• MDL Number: MFCD08459965
• PubChem SID: 162230846
• PubChem CID: 71309923

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

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 154.07 by atom % calculation
• Empirical Formula (Hill Notation): 13C4CH10O5

DETAILS

Sigma Aldrich - 605484

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.