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C31H32N2O8 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9C I, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 560.60 | - |
| Density (Predicted) | 1.35±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)C2OC
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OC)[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/C31H32N2O8/c1-37-23-13-9-21(10-14-23)31(20-7-5-4-6-8-20,22-11-15-24(38-2)16-12-22)40-19-25-27(35)28(39-3)29(41-25)
33-18-17-26(34)32-30(33)36/h4-18,25,27-29,35H,19H2,1-3H3,(H,32,34,36)/t25-,27-,28-,29-/m1/s1
InChI Key
MFDHAVFJDSRPKC-YXINZVNLSA-N
2 Other Names for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyluridine (ACI); 5′-O-(4,4′-Dimethoxytrityl)-2′-O-methyluridine
Spectra available
1H NMR
Mass
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1240 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1240 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1240 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1240 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1240 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1240 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1230 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1190 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 861 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 238 | 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 | 5690 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 5690 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 5690 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 5690 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 5690 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 5690 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 5670 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 5450 | pH 8; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 3960 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1100 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.37 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.37 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4.37 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.37 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.37 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.37 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.37 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.35 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.21 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.66 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.372±0.582 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.7 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.8 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.9 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 6.6 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.8 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 9.4 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.4 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molecular Weight | 560.60 | ||
| 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 | 1.35±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 412.9±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 | 11 | (1) ACD | |
| H Acceptors | 10 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 12 | (1) ACD | |
| logP | 4.372±0.582 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 560.60 |
(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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