CAS Registry Number
110764-79-9
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Key Physical Properties | Value | Condition | |
| Molecular Weight | 760.81 | - | |
| pKa (Predicted) | 9.39±0.10 | Most Acidic Temp: 25 °C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C=CC(=O)NC2=O)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)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](OC)[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/C40H49N4O9P/c1-27(2)44(28(3)4)54(51-25-11-23-41)53-36-34(52-38(37(36)49-7)43-24-22-35(45)42-39(43)46)26-50-40(29-1 2-9-8-10-13-29,30-14-18-32(47-5)19-15-30)31-16-20-33(48-6)21-17-31/h8-10,12-22,24,27-28,34,36-38H,11,25-26H2,1-7H3,
(H,42,45,46)/t34-,36-,37-,38-,54?/m1/s1
InChI Key
UVUOJOLPNDCIHL-XKZJCBTISA-N
1 Other Name for this Substance
Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI)
Spectra available
Mass
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 254 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2050 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 15400 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 46000 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 57500 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 58900 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 58900 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 56800 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 42300 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 12200 | 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 | 389 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 3140 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 23600 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 70500 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 88100 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 90300 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 90200 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 87100 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 64800 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 18700 | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 4.21 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 5.12 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 6.00 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 6.47 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 6.57 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 6.58 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 6.58 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 6.56 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 6.44 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 5.90 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 6.581±0.646 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 8.4 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.019 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.4 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.4 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.4 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.4 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.4 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.0 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.4 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.1 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.5 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.1 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.1 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.5 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.2 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 760.81 | ||
| 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 | 18 | (1) ACD | |
| H Acceptors | 13 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 6.581±0.646 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 760.81 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 155 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1 H NMR
13 C NMR
| Code | Hazard Statement | Source |
| H335 | May cause respiratory irritation | Expert Curated |
| H331 | Toxic if inhaled | Expert Curated |
| H319 | Causes serious eye irritation | Expert Curated |
| H315 | Causes skin irritation | Expert Curated |
| Code | Hazard Statement | Source |
| H311 | Toxic in contact with skin | Expert Curated |
| H301+H311+H331 | Toxic if swallowed, in contact with skin or of inhaled | Expert Curated |
| H301 | Toxic if swallowed | Expert Curated |