CAS Registry Number
146954-75-8
| Key Physical Properties | Value | Condition |
| Molecular Weight | 748.78 | - |
| pKa (Predicted) | 9.39±0.10 | Most Acidic Temp: 25 °C |
Canonical SMILES
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(=O)NC5=O)N(C(C)C)C(C)C
Isomeric SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](F)[C@@H](O1)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/C39H46FN4O8P/c1-26(2)44(27(3)4)53(50-24-10-22-41)52-36-33(51-37(35(36)40)43-23-21-34(45)42-38(43)46)25-49-39(28-11 -8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-21,23,26-27,33,35-37H,10,24-25H2,1-6H3,(H,42,45,46)/t3 3-,35-,36-,37-,53?/m1/s1
InChI Key
HQHQPAYRJJMYQX-DJTPZYMWSA-N
1 Other Name for this Substance
Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI)
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 457 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3690 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 27700 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 82900 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.04 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.06 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.06 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.02 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 76200 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 22000 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property Value Condition Source |
| Koc 592 pH 1; Temp: 25 °C (1) ACD |
| Koc 4790 pH 2; Temp: 25 °C (1) ACD |
| Koc 36000 pH 3; Temp: 25 °C (1) ACD |
| Koc 1.07 x 105 pH 4; Temp: 25 °C (1) ACD |
| Koc 1.34 x 105 pH 5; Temp: 25 °C (1) ACD |
| Koc 1.38 x 105 pH 6; Temp: 25 °C (1) ACD |
| Koc 1.37 x 105 pH 7; Temp: 25 °C (1) ACD |
| Koc 1.33 x 105 pH 8; Temp: 25 °C (1) ACD |
| Koc 98800 pH 9; Temp: 25 °C (1) ACD |
| Koc 28600 pH 10; Temp: 25 °C (1) ACD |
| logD 4.55 pH 1; Temp: 25 °C (1) ACD |
| logD 5.46 pH 2; Temp: 25 °C (1) ACD |
| logD 6.33 pH 3; Temp: 25 °C (1) ACD |
| Property | Value | Condition | Source |
| logD | 6.81 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 6.91 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 6.92 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 6.92 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 6.90 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 6.77 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.23 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 6.918±0.641 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 2.2 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-3 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.3 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.2 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.2 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.2 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.2 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.2 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.0 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.0 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.2 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 2.9 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.8 x 10-6 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.4 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.0 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.0 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.0 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-8 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molecular Weight | 748.78 | ||
| pKa | 9.39±0.10 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 17 | (1) ACD | |
| H Acceptors | 12 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | 6.918±0.641 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 748.78 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 145 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)