C13H19N5O6 Guanosine, 2′ -O-(2-methoxyethyl)- (9CI, ACI)
CAS Registry Number
473278-54-5
| Key Physical Properties | Value | Condition |
| Molecular Weight | 341.32 | - |
| Boiling Point (Predicted) | 715.0±70.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.81±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 13.20±0.70 | Most Acidic Temp: 25 °C |
Canonical SMILES
O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC
Isomeric SMILES
O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C3=C(N=C2)C(=O)N=C(N)N3
InChI
InChI= 1S/C13H19N5O6/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12,19-20H,2-4H2,1H3,(H3, 14,16,17,21)/t6-,8-,9-,12-/m1/s1
InChI Key
DLLBJSLIKOKFHE-WOUKDFQISA-N
1 Other Name for this Substance
2′ -O-(2-Methoxyethyl)guanosine (ACI)
Properties available
Optical and Scattering
Thermal
| Property | Value | Condition | Source |
| Optical Rotatory Power | -51 deg-mL/g-dm | c: 1.4 g/100ml; Solvent: Dichloromethane; λ: 589.3 nm; Temp: 25 °C | (1) CAS |
| Optical Rotatory Power | See Full Text | (2) CAS |
(1) Wen, Ke; Journal of Organic Chemistry, (2002), 67(22), 7887-7889, CAplus
(2) Wen, Ke; Journal of Organic Chemistry, (2002), 67(22), 7887-7889, CAplus
| Property | Value | Condition Source |
| Melting Point | See Full Text | (1) CAS |
(1) Taj, Shabbir Ali S.; Nucleosides, Nucleotides & Nucleic Acids, (2008), 27(9), 1024-1033, CAplus
Spectra available
1 H NMR
13 C NMR
IR
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 |
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.0 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | 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 | 4.27 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 8.49 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 9.43 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 9.54 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 9.55 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 9.55 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 9.55 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 9.54 | pH 10; Temp: 25 °C | (1) ACD |
| logD | -2.65 | pH 1; Temp: 25 °C | (1) ACD |
| logD | -1.84 | pH 2; Temp: 25 °C | (1) ACD |
| logD | -1.08 | pH 3; Temp: 25 °C | (1) ACD |
| logD | -0.78 | pH 4; Temp: 25 °C | (1) ACD |
| logD | -0.74 | pH 5; Temp: 25 °C | (1) ACD |
| logD | -0.73 | pH 6; Temp: 25 °C | (1) ACD |
| logD | -0.73 | pH 7; Temp: 25 °C | (1) ACD |
| logD | -0.73 | pH 8; Temp: 25 °C | (1) ACD |
| logD | -0.73 | pH 9; Temp: 25 °C | (1) ACD |
| logD | -0.73 | pH 10; Temp: 25 °C | (1) ACD |
| logP | -0.730±0.568 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.44 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 38 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.5 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 0.96 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.48 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.44 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.44 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.44 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.44 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.44 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.44 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.44 g/L | Unbuffered Water pH 7.20; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.3 x 10-3 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.11 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.016 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.8 x 10-3 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | Unbuffered Water pH 7.20; Temp: 25 °C | (1) ACD |
| Molecular Weight | 341.32 | ||
| pKa | 13.20±0.70 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.00±0.20 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 1.86 x 10-21 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 | 1.81±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 188.5±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 | 11 | (1) ACD | |
| H Donors | 5 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | -0.730±0.568 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 341.32 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 153 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Boiling Point | 715.0±70.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 109.72±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 386.2±35.7 °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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