Chemical Properties of [2H5]trans-Zeatin riboside, permethylated

InChI

InChI=1S/C20H31N5O5/c1-13(9-26-3)7-8-24(2)18-15-19(22-11-21-18)25(12-23-15)20-17(29-6)16(28-5)14(30-20)10-27-4/h7,11-12,14,16-17,20H,8-10H2,1-6H3/b13-7+/t14-,16?,17?,20-/m1/s1

InChI Key

PJXJSJFRHKGAAI-HQWSMVRZSA-N

Formula

C20H31N5O5

SMILES

COCC(C)=CCN(C)c1ncnc2c1ncn2C1OC(COC)C(OC)C1OC

Molecular Weight¹

421.49

• 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	0.8634		Relay (... Calculated Property
ΔfG°	173.34	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-454.27	kJ/mol	Relay (... Calculated Property
ΔvapH°	125.06	kJ/mol	Relay (... Calculated Property
IE	7.81	eV	Relay (... Calculated Property
log10WS	-3.00		Relay (... Calculated Property
logPoct/wat	1.429		Crippen Calculated Property
McVol	317.830	ml/mol	McGowan Calculated Property
Pc	1249.20	kPa	Relay (... Calculated Property ⚠️
Inp	[3084.00; 3089.00]
Inp	3084.00		NIST
Inp	3089.00		NIST
Inp	3089.00		NIST
Inp	3089.00		NIST
Inp	3084.00		NIST
Tboil	716.99	K	Relay (... Calculated Property
Tc	1012.04	K	Relay (... Calculated Property
Tfus	362.41	K	Relay (... Calculated Property
Vc	1.167	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to [2H5]trans-Zeatin riboside, permethylated.

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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