(2S,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-13C)oxane-2,4,5-triol hydrochloride

• ChemBase ID: 135084
• Molecular Formular: C6H14ClNO5
• Molecular Mass: 217.61812374
• Monoisotopic Mass: 217.05643996
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([13C@H](O1)O)[15NH2])O)O)O.Cl
• Canonical SMILES: OC[C@H]1O[13C@H](O)[C@@H]([C@H]([C@@H]1O)O)[15NH2].Cl
• InChI: InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6+;/m1./s1/i6+1,7+1
• InChIKey: QKPLRMLTKYXDST-NFGYZQEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-^1^3C)oxane-2,4,5-triol hydrochloride
• IUPAC Traditional name: (2S,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-^1^3C)oxane-2,4,5-triol hydrochloride
• Synonyms: D-Glucosamine-1-13C,15N hydrochloride; D葡糖胺-1-13C,15N 盐酸盐

Database IDs

• PubChem SID: 162229359
• PubChem CID: 71309070

CALCULATED PROPERTIES

• Acid pKa: 11.726975
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.5965767
• LogD (pH = 7.4): -3.9292529
• Log P: -3.039421
• Molar Refractivity: 37.5809 cm^3
• Polarizability: 15.959335 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +72°, c = 1 in H2O
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 217.62 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H1315NO5 · HCl

DETAILS

Sigma Aldrich - 608211

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.