C41H51N5O8Si Guanosine, 5′-O. )
| Key Physical Properties | Precium | Conditio |
| M. Pondus | 769.96 | - |
| Densitas (Predicted) | 1.25±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicta) | 9.16±0.20 | Most acidic Temp: 25 °C |
CANONICI SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6= CC=C(OC)C=C6)C(O)C3O[Si](C)(C)C(C)(C)C
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)(C)C)[C@@H]1O)N2C3= C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C=C4)(C5=CC=C(OC) C=C5)C6=CC=CC=C6
InChI'
InChI=1S/C41H51N5O8Si/c1-25(2)36(48)44-39-43-35-32(37(49)45-39)42-24-46(35)38-34(54-55; 8,9)40(3,4)5)33(47)31(53-38)23-52-41(2 6-13-11-10-12-14-26,27-15-19-29 (50-6)20-16-27)28-17-21-30(51-7)22-18-28/h10-22,24-25,31,33-34,38,47H,23H2,1 -9H3,(H2,43,44,45;
48,49)/t31-,33-,34-,38-/m1/s1
InChI Key
JMCNKJFOIJGYRG-CJEGOSRCSA-N
1 Alii nomen huic substantiae
5′-O.
Spectra praesto
1H NMR
13C NMR
Mass
| Properties praesto |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Precium | Conditio | Source |
| Bioconcentration Factor | 1.38 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.53 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.18 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.26 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.26 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.26 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.21 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.77 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.86 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 33800 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Precium | Conditio | Source |
| Koc | 1.21 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 3.08 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 3.65 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 3.72 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 3.73 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 3.72 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 3.68 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Precium | Conditio | Source |
| Koc | 3.30 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 1.62 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 29600 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 7.22 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 7.63 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 7.70 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 7.71 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 7.71 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 7.71 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 7.70 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 7.66 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7.35 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.61 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 7.710±0.709 | Temp: 25 °C | (1) ACD |
| Missa Solubilitas intrinseca | 2.7 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 8.5 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 3.3 x 10-5 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 2.8 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 2.7 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 2.7 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 2.7 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 2.8 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 3.1 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 6.2 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 3.5 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 2.8 x 10-5 g/L | Aquam gratuitam pH 7.00; Temp: 25 °C | (1) ACD |
| Molares Intrinsicas Solubility | 3.5 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.1 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molares Solubility | 4.3 x 10-8 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molares Solubility | 3.6 x 10-8 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molares Solubility | 3.5 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molares Solubility | 3.5 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Precium | Conditio | Source |
| Molares Solubility | 3.5 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molares Solubility | 3.6 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molares Solubility | 4.0 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molares Solubility | 8.1 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molares Solubility | 4.5 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molares Solubility | 3.6 x 10-8 mol/L | Aquam gratuitam pH 7.00; Temp: 25 °C | (1) ACD |
| M. Pondus | 769.96 | ||
| 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) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Precium | Conditio | Source |
| Density | 1.25±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 615.5±7.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Precium | Conditio | Source |
| Sponte rotatable vincula | 14 | (1) ACD | |
| H. Acceptores | 13 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 7.710±0.709 | Temp: 25 °C | (1) ACD |
| M. Pondus | 769.96 |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Precium | Conditio | Source |
| Superficies Polar Area | 155 A2 | (1) ACD | |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto
1H NMR
13C NMR
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