Home Products C13H19N5O5 Adenosine, 2′ -O-(2-methoxyethyl)- (9CI, ACI)
C13H19N5O5 Adenosine, 2′ -O-(2-methoxyethyl)- (9CI, ACI)
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CAS Registry Number 168427-74-5 Key Physical Properties Value Condition Molecular Weight 325.32 - Boiling Point (Predicted) 639.0±65.0 °C Press: 760 Torr Density (Predicted) 1.70±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr pKa (Predicted) 13.12±0.70 Most Acidic Temp: 25 °C
Canonical SMILES OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OCCOC)C1O Isomeric SMILES O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3 InChI InChI= 1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3, (H2,14,15,16)/t7-,9-,10-,13-/m1/s1 InChI Key PUDXUJRJLRLJIU-QYVSTXNMSA-N 1 Other Name for this Substance 2′ -O -(2-Methoxyethyl)adenosine (ACI) Spectra available 1 H NMR 13 C NMR Properties available Biological Chemical Density Lipinski Structure Related Thermal Property Value Condition Source Bioconcentration Factor 1.0 pH 1; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 2; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 3; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 4; Temp: 25 °C (1) ACD Bioconcentration Factor 1.18 pH 5; Temp: 25 °C (1) ACD Bioconcentration Factor 1.31 pH 6; Temp: 25 °C (1) ACD Bioconcentration Factor 1.32 pH 7; Temp: 25 °C (1) ACD Bioconcentration Factor 1.32 pH 8; Temp: 25 °C (1) ACD Bioconcentration Factor 1.32 pH 9; Temp: 25 °C (1) ACD Bioconcentration Factor 1.32 pH 10; Temp: 25 °C (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Koc 1.0 pH 1; Temp: 25 °C (1) ACD Koc 1.0 pH 2; Temp: 25 °C (1) ACD Koc 3.39 pH 3; Temp: 25 °C (1) ACD Koc 19.4 pH 4; Temp: 25 °C (1) ACD Koc 38.0 pH 5; Temp: 25 °C (1) ACD Koc 42.0 pH 6; Temp: 25 °C (1) ACD Koc 42.5 pH 7; Temp: 25 °C (1) ACD
Property Value Condition Source Koc 42.5 pH 8; Temp: 25 °C (1) ACD Koc 42.5 pH 9; Temp: 25 °C (1) ACD Koc 42.5 pH 10; Temp: 25 °C (1) ACD logD -1.94 pH 1; Temp: 25 °C (1) ACD logD -1.48 pH 2; Temp: 25 °C (1) ACD logD -0.64 pH 3; Temp: 25 °C (1) ACD logD 0.12 pH 4; Temp: 25 °C (1) ACD logD 0.41 pH 5; Temp: 25 °C (1) ACD logD 0.46 pH 6; Temp: 25 °C (1) ACD logD 0.46 pH 7; Temp: 25 °C (1) ACD logD 0.46 pH 8; Temp: 25 °C (1) ACD logD 0.46 pH 9; Temp: 25 °C (1) ACD logD 0.46 pH 10; Temp: 25 °C (1) ACD logP 0.462±0.647 Temp: 25 °C (1) ACD Mass Intrinsic Solubility 4.2 g/L Temp: 25 °C (1) ACD Mass Solubility 999 g/L pH 1; Temp: 25 °C (1) ACD Mass Solubility 381 g/L pH 2; Temp: 25 °C (1) ACD Mass Solubility 55 g/L pH 3; Temp: 25 °C (1) ACD Mass Solubility 9.4 g/L pH 4; Temp: 25 °C (1) ACD Mass Solubility 4.9 g/L pH 5; Temp: 25 °C (1) ACD Mass Solubility 4.2 g/L pH 6; Temp: 25 °C (1) ACD Mass Solubility 4.2 g/L pH 7; Temp: 25 °C (1) ACD Mass Solubility 4.2 g/L pH 8; Temp: 25 °C (1) ACD Mass Solubility 4.2 g/L pH 9; Temp: 25 °C (1) ACD Mass Solubility 4.2 g/L pH 10; Temp: 25 °C (1) ACD Mass Solubility 4.2 g/L Unbuffered Water pH 8.08; Temp: 25 °C (1) ACD Molar Intrinsic Solubility 0.013 mol/L Temp: 25 °C (1) ACD Molar Solubility 3.07 mol/L pH 1; Temp: 25 °C (1) ACD Molar Solubility 1.17 mol/L pH 2; Temp: 25 °C (1) ACD Molar Solubility 0.17 mol/L pH 3; Temp: 25 °C (1) ACD Molar Solubility 0.029 mol/L pH 4; Temp: 25 °C (1) ACD Molar Solubility 0.015 mol/L pH 5; Temp: 25 °C (1) ACD
Property Value Condition Source Molar Solubility 0.013 mol/L pH 6; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 7; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 8; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 9; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 10; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L Unbuffered Water pH 8.08; Temp: 25 °C (1) ACD Molecular Weight 325.32 pKa 13.12±0.70 Most Acidic Temp: 25 °C (1) ACD pKa 3.82±0.10 Most Basic Temp: 25 °C (1) ACD Vapor Pressure 3.35 x 10-17 Torr Temp: 25 °C (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Density 1.70±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr (1) ACD Molar Volume 191.2±7.0 cm3/mol Temp: 20 °C; Press: 760 Torr (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Freely Rotatable Bonds 8 (1) ACD H Acceptors 10 (1) ACD H Donors 4 (1) ACD H Donor/Acceptor Sum 14 (1) ACD logP 0.462±0.647 Temp: 25 °C (1) ACD Molecular Weight 325.32
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Polar Surface Area 138 A2 (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Boiling Point 639.0±65.0 °C Press: 760 Torr (1) ACD Enthalpy of Vaporization 99.17±3.0 kJ/mol Press: 760 Torr (1) ACD Flash Point 340.2±34.3 °C (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)Spectra available 1H NMR 13C NMR
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