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C30H30N2O8 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 546.57 | - |
| Melting Point (Experimental) | 111-112 °C | Solvent: Ethyl acetate |
| Density (Predicted) | 1.343±0.06 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
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](O)[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/C30H30N2O8/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-24-26(34)27(35)28(40-24)32-
17-16-25(33)31-29(32)36/h3-17,24,26-28,34-35H,18H2,1-2H3,(H,31,33,36)/t24-,26-,27-,28-/m1/s1
InChI Key
PCFSNQYXXACUHM-YULOIDQLSA-N
4 Other Names for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]uridine (ACI); Uridine, 5′-O-[α,α-bis(p-methoxyphenyl)benzyl]- (7CI); 5′-Dimethoxytrityl uridine; 5′-O-(4,4′-Dimethoxytrityl)uridine
| Properties available |
| Thermal |
Thermal
| Property | Value | Condition |
Source |
|
| Melting Point | 122-123 °C |
(1) CAS |
||
| Melting Point | 111-112 °C | Solvent: | Ethyl acetate |
(2) CAS |
| Melting Point | See Full Text |
(3) CAS |
||
(1) Zekri, Negar; Bulletin of the Chemical Society of Ethiopia, (2010), 24(2), 299-304, CAplus
(2) Patil, Premanand Ramrao; Journal of Carbohydrate Chemistry, (2008), 27(5), 279-293, CAplus
(3) Khalafi-Nezhad, Ali; Tetrahedron Letters, (2004), 45(36), 6737-6739, CAplus
Spectra available
1H NMR
13C NMR
Mass
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 904 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 904 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 904 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 904 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 904 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 904 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 900 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 861 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 602 | pH 9; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Bioconcentration Factor | 156 | 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 | 4550 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 4550 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 4550 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 4550 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 4550 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 4540 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 4520 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 4330 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 3030 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 785 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.17 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.02 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.43 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.192±0.628 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.2 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 3.3 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.8 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 | 3.2 x 10-4 g/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 5.8 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.1 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.7 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 | 5.8 x 10-7 mol/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molecular Weight | 546.57 | ||
| 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 | 1.343±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 406.9±3.0 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 | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | 4.192±0.628 | Temp: 25 °C | (1) ACD |
| Property | Value |
Condition |
Source |
| Molecular Weight | 546.57 | ||
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 127 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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