(2R,3R,4R)-2-(1,2-dihydroxyethyl)-5-[(2-{[(3S,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino}-4,5-dimethylphenyl)amino]oxolane-3,4-diol

• ChemBase ID: 182435
• Molecular Formular: C20H32N2O10
• Molecular Mass: 460.47548
• Monoisotopic Mass: 460.20569523
• SMILES: C1(O[C@H]([C@H]([C@@H]1O)O)C(O)CO)Nc1c(NC2O[C@@H]([C@@H]([C@H]2O)O)C(O)CO)cc(c(c1)C)C
• Canonical SMILES: OCC([C@@H]1OC([C@H]([C@@H]1O)O)Nc1cc(C)c(cc1NC1O[C@@H]([C@@H]([C@H]1O)O)C(CO)O)C)O
• InChI: InChI=1S/C20H32N2O10/c1-7-3-9(21-19-15(29)13(27)17(31-19)11(25)5-23)10(4-8(7)2)22-20-16(30)14(28)18(32-20)12(26)6-24/h3-4,11-30H,5-6H2,1-2H3/t11?,12?,13-,14+,15-,16+,17-,18+,19?,20?
• InChIKey: GHYMWNBYPHIPHA-MSUFLQBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-2-(1,2-dihydroxyethyl)-5-[(2-{[(3S,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino}-4,5-dimethylphenyl)amino]oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4R)-2-(1,2-dihydroxyethyl)-5-[(2-{[(3S,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino}-4,5-dimethylphenyl)amino]oxolane-3,4-diol

Database IDs

• PubChem SID: 164238345
• PubChem CID: 16395446

CALCULATED PROPERTIES

• Acid pKa: 12.063653
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -2.8822796
• LogD (pH = 7.4): -2.8822875
• Log P: -2.8822794
• Molar Refractivity: 111.8522 cm^3
• Polarizability: 43.408875 Å^3
• Polar Surface Area: 204.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds