[(2R,3R,4R,5R)-3-(acetyloxy)-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(trifluoromethanesulfonyloxy)oxolan-2-yl]methyl acetate

• ChemBase ID: 291343
• Molecular Formular: C15H15F4N5O8S
• Molecular Mass: 501.3669128
• Monoisotopic Mass: 501.05774635
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc23)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]1OS(=O)(=O)C(F)(F)F)n1cnc2c1nc(F)nc2N
• InChI: InChI=1S/C15H15F4N5O8S/c1-5(25)29-3-7-9(30-6(2)26)10(32-33(27,28)15(17,18)19)13(31-7)24-4-21-8-11(20)22-14(16)23-12(8)24/h4,7,9-10,13H,3H2,1-2H3,(H2,20,22,23)/t7-,9-,10-,13-/m1/s1
• InChIKey: PNVRDBIJIUYDQP-QYVSTXNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3-(acetyloxy)-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(trifluoromethanesulfonyloxy)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3-(acetyloxy)-5-(6-amino-2-fluoropurin-9-yl)-4-(trifluoromethanesulfonyloxy)oxolan-2-yl]methyl acetate
• Synonyms: ((2R,3R,4R,5R)-3-Acetoxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-4-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2-yl)methyl acetate

Database IDs

• CAS Number: 161109-76-8
• MDL Number: MFCD11045042
• PubChem SID: 180676874
• PubChem CID: 22869878

CALCULATED PROPERTIES

• Acid pKa: 17.618053
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.4568167
• LogD (pH = 7.4): 1.4568229
• Log P: 1.4568229
• Molar Refractivity: 95.5651 cm^3
• Polarizability: 38.046352 Å^3
• Polar Surface Area: 174.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%