C15H21N5O6 Guanosine, 2′-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 367.36 | - |
| Density (Predicted) | 1.68±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 9.16±0.20 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OC
Isomeric SMILES O(C)[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)O[C@H](CO)[C@H]1O
InChI
InChI=1S/C15H21N5O6/c1-6(2)12(23)18-15-17-11-8(13(24)19-15)16-5-20(11)14-10(25-3)9(22)7(4-21)26-14/h5-7,9-10,14,21- 22H,4H2,1-3H3,(H2,17,18,19,23,24)/t7-,9-,10-,14-/m1/s1
InChI Key
RPULCYXEYODQOG-AKAIJSEGSA-N
2 Other Names for this Substance
2′-O-Methyl-N-(2-methyl-1-oxopropyl)guanosine (ACI); N2-Isobutyryl-2′-O-methylguanosine
Spectra available
1H NMR
13C NMR
Mass
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| 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 | 1.0 | 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)
Chemical
| Property | Value | Condition | Source |
| Koc | 2.12 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 8.67 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 12.6 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 13.3 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 13.3 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 13.3 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 13.2 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 12.5 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 7.85 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1.76 | pH 10; Temp: 25 °C | (1) ACD |
| logD | -1.26 | pH 1; Temp: 25 °C | (1) ACD |
| logD | -0.65 | pH 2; Temp: 25 °C | (1) ACD |
| logD | -0.49 | pH 3; Temp: 25 °C | (1) ACD |
| logD | -0.47 | pH 4; Temp: 25 °C | (1) ACD |
| logD | -0.46 | pH 5; Temp: 25 °C | (1) ACD |
| logD | -0.46 | pH 6; Temp: 25 °C | (1) ACD |
| logD | -0.47 | pH 7; Temp: 25 °C | (1) ACD |
| logD | -0.49 | pH 8; Temp: 25 °C | (1) ACD |
| logD | -0.69 | pH 9; Temp: 25 °C | (1) ACD |
| logD | -1.34 | pH 10; Temp: 25 °C | (1) ACD |
| logP | -0.464±0.636 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.55 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.84 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.59 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.55 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.55 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.55 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.55 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.59 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.96 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.55 g/L | Unbuffered Water pH 6.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.5 x 10-3 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 9.6 x 10-3 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-3 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-3 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.5 x 10-3 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-3 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.6 x 10-3 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.012 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol/L | Unbuffered Water pH 6.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 367.36 | ||
| pKa | 9.16±0.20 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 1.73±0.10 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.68±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 217.6±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)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 6 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor/Acceptor Sum | 15 | (1) ACD | |
| logP | -0.464±0.636 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 367.36 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 147 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
Spectra available
13C NMR
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