[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(trichloro-9H-purin-9-yl)oxan-2-yl]methyl acetate

• ChemBase ID: 81945
• Molecular Formular: C19H19Cl3N4O9
• Molecular Mass: 553.73456
• Monoisotopic Mass: 552.02176125
• SMILES: n1(c2nc(nc(c2nc1Cl)Cl)Cl)[C@H]1[C@@H]([C@@H](OC(=O)C)[C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1c(Cl)nc2c1nc(Cl)nc2Cl
• InChI: InChI=1S/C19H19Cl3N4O9/c1-6(27)31-5-10-12(32-7(2)28)13(33-8(3)29)14(34-9(4)30)17(35-10)26-16-11(23-19(26)22)15(20)24-18(21)25-16/h10,12-14,17H,5H2,1-4H3/t10-,12-,13+,14-,17-/m1/s1
• InChIKey: XKGOYPNCJQYUDK-LHNVCGPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(trichloro-9H-purin-9-yl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(trichloropurin-9-yl)oxan-2-yl]methyl acetate
• Synonyms: 3,5-di(acetyloxy)-2-[(acetyloxy)methyl]-6-(2,6,8-trichloro-9H-purin-9-yl)tetrahydro-2H-pyran-4-yl acetate

Database IDs

• MDL Number: MFCD00276671
• PubChem SID: 162069064
• PubChem CID: 2777949

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.9244441
• LogD (pH = 7.4): 1.9244576
• Log P: 1.9244578
• Molar Refractivity: 117.1408 cm^3
• Polarizability: 47.513206 Å^3
• Polar Surface Area: 158.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false