(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde

• ChemBase ID: 4080
• Molecular Formular: C7H12O5S
• Molecular Mass: 208.23218
• Monoisotopic Mass: 208.04054448
• SMILES: CO[C@H]1O[C@@H](C=S)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: CO[C@H]1O[C@@H](C=S)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4-,5+,6-,7-/m0/s1
• InChIKey: RAZJTJNGLFDKPL-ZYNSJIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde
• IUPAC Traditional name: (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde
• Synonyms: Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside

Database IDs

• PubChem SID: 160967513; 46509002
• PubChem CID: 46936993

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.650388
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.79700315
• LogD (pH = 7.4): -0.79702723
• Log P: -0.79700285
• Molar Refractivity: 47.6694 cm^3
• Polarizability: 19.677202 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.56
• LOG S: -0.98
• Solubility (Water): 2.16e+01 g/l

DETAILS

DrugBank - DB04508

Drug information: experimental