[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-bromo-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 163071
• Molecular Formular: C16H17BrN4O8
• Molecular Mass: 473.23218
• Monoisotopic Mass: 472.02297552
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)cnc2c1nc([nH]c2=O)Br
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(Br)[nH]c2=O)COC(=O)C
• InChI: InChI=1S/C16H17BrN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H,19,20,25)/t9-,11-,12-,15-/m1/s1
• InChIKey: AFYPUYTWISKOLG-SDBHATRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-bromo-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• Synonyms: 2-Bromo-2',3',5'-tri-O-acetylinosine

Database IDs

• CAS Number: 41623-91-0
• PubChem SID: 162257206
• PubChem CID: 12877524

CALCULATED PROPERTIES

• Acid pKa: 7.2720127
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.04386892
• LogD (pH = 7.4): -0.2575296
• Log P: 0.050316412
• Molar Refractivity: 96.5887 cm^3
• Polarizability: 37.718628 Å^3
• Polar Surface Area: 147.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide
• Apperance: Yellow Solid