bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-3-azido-2-hydroxypropyl]phosphonate

• ChemBase ID: 280784
• Molecular Formular: C23H44N3O4P
• Molecular Mass: 457.586921
• Monoisotopic Mass: 457.30694353
• SMILES: P(=O)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)C[C@H](CN=[N+]=[N-])O
• Canonical SMILES: [N-]=[N+]=NC[C@@H](CP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O
• InChI: InChI=1S/C23H44N3O4P/c1-15(2)20-9-7-17(5)11-22(20)29-31(28,14-19(27)13-25-26-24)30-23-12-18(6)8-10-21(23)16(3)4/h15-23,27H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-/m1/s1
• InChIKey: FPHNUNVHGCHWSA-QJMSMHCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-3-azido-2-hydroxypropyl]phosphonate
• IUPAC Traditional name: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2S)-3-azido-2-hydroxypropylphosphonate
• Synonyms: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(2S)-3-azido-2-hydroxypropyl]phosphonate

Database IDs

• MDL Number: MFCD09863807
• PubChem SID: 180666315
• PubChem CID: 25324499

CALCULATED PROPERTIES

• Acid pKa: 14.420649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.438779
• LogD (pH = 7.4): 5.438779
• Log P: 5.52808
• Molar Refractivity: 123.1817 cm^3
• Polarizability: 49.198788 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.407

Product Information

• Purity: 95%