Chemical Properties of threo-1-(4',5'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA

InChI

InChI=1S/C17H18F6N4O6/c1-8(32-13(29)16(18,19)20)9(33-14(30)17(21,22)23)5-4-6-27-12(28)10-11(24-7-25(10)2)26(3)15(27)31/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1

InChI Key

IKPRVZPOMULNJV-IUCAKERBSA-N

Formula

C17H18F6N4O6

SMILES

CC(OC(=O)C(F)(F)F)C(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(F)(F)F

Molecular Weight¹

488.34

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Similar Compounds

Find more compounds similar to threo-1-(4',5'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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