Chemical Properties of Adenosine, 2'-deoxy-N-(trifluoroacetyl)-, 3',5'-bis(trifluoroacetate) (CAS 35170-10-6)

InChI

InChI=1S/C16H10F9N5O6/c17-14(18,19)11(31)29-9-8-10(27-3-26-9)30(4-28-8)7-1-5(36-13(33)16(23,24)25)6(35-7)2-34-12(32)15(20,21)22/h3-7H,1-2H2,(H,26,27,29,31)

InChI Key

BNSWSPZQTNYLGI-UHFFFAOYSA-N

Formula

C16H10F9N5O6

SMILES

O=C(Nc1ncnc2c1ncn2C1CC(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)O1)C(F)(F)F

Molecular Weight¹

539.27

CAS

35170-10-6

Other Names

• N6,O-3',5'-Tris(trifluoroacetyl)-2'-deoxyadenosine
• 2'-Deoxyadenosine, N,O,O'-tris(trifluoroacetyl)-

• 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

Property	Value	Unit	Source
ω	0.8899		Relay (1.0) Calculated Property
ΔfG°	-1747.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-2558.28	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	129.49	kJ/mol	Relay (1.0) Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	-5.03		Relay (1.0) Calculated Property
logPoct/wat	2.194		Crippen Calculated Property
McVol	274.670	ml/mol	McGowan Calculated Property
Pc	1180.35	kPa	Relay (1.0-beta) Calculated Property
Inp	[2273.00; 2273.00]
Inp	2273.00		NIST
Inp	2273.00		NIST
Tboil	634.25	K	Relay (1.0) Calculated Property
Tc	952.59	K	Relay (1.0) Calculated Property
Tfus	452.34	K	Relay (1.0) Calculated Property
Vc	1.060	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Adenosine, 2'-deoxy-N-(trifluoroacetyl)-, 3',5'-bis(trifluoroacetate).

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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