[(2S,5S)-5-(6-chloro-9H-purin-9-yl)oxolan-2-yl]methanol

• ChemBase ID: 813767
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: C(O)[C@H]1O[C@@H](CC1)n1cnc2c(ncnc12)Cl
• Canonical SMILES: OC[C@@H]1CC[C@H](O1)n1cnc2c1ncnc2Cl
• InChI: InChI=1S/C10H11ClN4O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2/t6-,7-/m0/s1
• InChIKey: HYFBPEGMDSQUBT-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,5S)-5-(6-chloro-9H-purin-9-yl)oxolan-2-yl]methanol
• IUPAC Traditional name: [(2S,5S)-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
• Synonyms: ((2S,5S)-5-(6-chloro-9H-purin-9-yl)tetrahydrofuran-2-yl)methanol

Database IDs

• CAS Number: 160962-89-0

CALCULATED PROPERTIES

• Acid pKa: 14.67276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5768674
• LogD (pH = 7.4): 0.57701534
• Log P: 0.57701725
• Molar Refractivity: 61.7432 cm^3
• Polarizability: 24.052477 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%