N-[(2R,3R,4R,5S,6R)-2-[(3-amino-2-hydroxypropyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride

• ChemBase ID: 186773
• Molecular Formular: C11H23ClN2O6S
• Molecular Mass: 346.82812
• Monoisotopic Mass: 346.09653515
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1SCC(O)CN)CO)O)O)NC(=O)C.Cl
• Canonical SMILES: NCC(CS[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O.Cl
• InChI: InChI=1S/C11H22N2O6S.ClH/c1-5(15)13-8-10(18)9(17)7(3-14)19-11(8)20-4-6(16)2-12;/h6-11,14,16-18H,2-4,12H2,1H3,(H,13,15);1H/t6?,7-,8-,9-,10-,11-;/m1./s1
• InChIKey: FMORAAFSEYSLAT-VYHMWRIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(3-amino-2-hydroxypropyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-2-[(3-amino-2-hydroxypropyl)sulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrochloride

Database IDs

• PubChem SID: 164242683
• PubChem CID: 52993485

CALCULATED PROPERTIES

• Acid pKa: 12.592217
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -6.5480986
• LogD (pH = 7.4): -5.666987
• Log P: -3.5534608
• Molar Refractivity: 72.0116 cm^3
• Polarizability: 29.426006 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds