C13H19N5O5 Adenosine, 2′ -O-(2-methoxyethyl)- (9CI, ACI)
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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