![118 Re36H44N2O8Si Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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118 Re36H44N2O8Si Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 660.83 | - |
| Density (Predicted) | 1.24±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 9.39±0.10 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1C=CN(C(=O)N1)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2O[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)[C@@H]1O)N2C(=O)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC= C5
InChI
InChI=1S/C36H44N2O8Si/c1-35(2,3)47(6,7)46-32-31(40)29(45-33(32)38-22-21-30(39)37-34(38)41)23-44-36(24-11-9-8-10-12-24,25-13- 17-27(42-4)18-14-25)26-15-19-28(43-5)20-16-26/h8-22,29,31-33,40H,23H2,1-7H3,(H,37,39,41)/t29-,31-,32-,33-/m1/s1
InChI Key
KVHQIELPHWJPSY-WXQJYUTRSA-N
2 Other Names for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]uridine (ACI); 2′-O-tert-Butyldimethylsilyl-5′-O-(4,4′- dimethoxytrityl)uridine
Spectra available
1H NMR
13C NMR
Hetero NMR
Mass
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 2.21 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.21 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.21 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.21 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.21 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.21 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.20 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.12 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.54 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 42500 | 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 | 2.33 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 2.33 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 2.33 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 2.33 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 2.33 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 2.33 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 2.32 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 2.23 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 1.62 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 44800 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 7.32 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7.18 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.62 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 7.334±0.643 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.5 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.0 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.9 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 5.3 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-8 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-8 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-8 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 5.3 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.5 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.6 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-8 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 660.83 | ||
| pKa | 9.39±0.10 | Most Acidic 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 | 1.24±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 528.8±5.0 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 | 13 | (1) ACD | |
| H Acceptors | 10 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 12 | (1) ACD | |
| logP | 7.334±0.643 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 660.83 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 116 A2 | (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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