(3R,4R)-2-amino(1,2-13C2,1,1-2H2)octane-1,3,4-triol

• ChemBase ID: 176717
• Molecular Formular: C8H19NO3
• Molecular Mass: 179.22666968
• Monoisotopic Mass: 179.14320315
• SMILES: [C@@H]([C@H]([13CH]([13CH2]O)N)O)(O)CCCC
• Canonical SMILES: CCCC[C@H]([C@H]([13CH]([13CH2]O)N)O)O
• InChI: InChI=1S/C8H19NO3/c1-2-3-4-7(11)8(12)6(9)5-10/h6-8,10-12H,2-5,9H2,1H3/t6?,7-,8+/m1/s1/i5+1,6+1
• InChIKey: RZWQVUGHANOZAD-MFMCFWHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-2-amino(1,2-^1^3C₂,1,1-^2H₂)octane-1,3,4-triol
• IUPAC Traditional name: (3R,4R)-2-amino(1,2-^1^3C₂,1,1-^2H₂)octane-1,3,4-triol
• Synonyms: (2S,3S,4R)-2-Amino-1,3,4-octanetriol; C8-Phytosphingosine-13C2,d2

Database IDs

• PubChem SID: 164232627
• PubChem CID: 71751663

CALCULATED PROPERTIES

• Acid pKa: 13.4477215
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.6285975
• LogD (pH = 7.4): -2.2570038
• Log P: -0.74799603
• Molar Refractivity: 46.2809 cm^3
• Polarizability: 18.872612 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P398982

Phytosphingosine is a natural anti-microbial compound and it is involved in several cellular processes such as cell differentiation and anti-inflammation.