CAS Registry Number
159414-99-0
| Key Physical Properties | Value | Condition |
| Molecular Weight | 789.83 | - |
| pKa (Predicted) | 10.11±0.20 | 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(= NC5=O)NC(=O)C)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)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C (OC)C=C4)C5=CC=CC=C5
InChI
InChI= 1S/C41H49FN5O8P/c1-27(2)47(28(3)4)56(53-25-11-23-43)55-38-35(54-39(37(38)42)46-24-22-36(44-29(5)48)45-40(46)49)26-52- 41(30-12-9-8-10-13-30,31-14-18-33(50-6)19-15-31)32-16-20-34(51-7)21-17-32/h8-10,12-22,24,27-28,35,37-39H,11,25-26H2,1-7H3,(H, 44,45,48,49)/t35-,37-,38-,39-,56?/m1/s1
InChI Key
CNFKJHKDSRXNFL-UTXREMQHSA-N
1 Other Name for this Substance
Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphor amidite] (9CI)
Spectra available
Mass
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 8.60 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 90.3 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3940 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 39100 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 64300 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 68100 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 68300 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 66800 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 54300 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 19200 | 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 | 12.6 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 133 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 5790 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 57400 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 98200 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 79700 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 28200 | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 2.76 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 3.79 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 5.43 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 6.42 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 6.64 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 6.66 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 6.66 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 6.65 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 6.56 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.11 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 6.666±0.764 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4.5 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.36 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.035 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 7.90 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 7.9 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.8 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.6 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.6 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.7 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.6 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.6 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 5.7 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.6 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.4 x 10-5 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.00 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.0 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.1 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.9 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 7.2 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.0 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-8 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 789.83 | ||
| pKa | 10.11±0.20 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | 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 |
| Polar Surface Area | 158 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)