![C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine.jpg)
C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 787.98 | - |
| Density (Predicted) | 1.23±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 7.87±0.43 | Most Acidic Temp: 25 °C |
Canonical SMILES
O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3O[Si](C)(C)C(C)(C)C)C=7C=CC= CC7
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=C C=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(38)49-28-47-36-39(45-27-46-40(36)49)48-41(51)29-14-10-8-11-15-2 9)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,
45,46,48,51)/t35-,37-,38-,42-/m1/s1
InChI Key
DAZIGOPASNJPCJ-GNECSJIWSA-N
2 Other Names for this Substance
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]adenosine (ACI); N6-Benzoyl-5′-O-(4,4′- dimethoxytrityl)-2′-O-(tert-butyldimethylsilyl)adenosine
Spectra available
1H NMR
Hetero NMR
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.00 x 106 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 5.41 x 105 | 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 | 2.01 x 106 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 6.87 x 106 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 9.08 x 106 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 9.38 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 9.39 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 9.19 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 7.53 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 2.73 x 106 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 4.48 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1.31 x 105 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 9.62 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 10.15 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 10.27 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 10.29 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 10.29 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 10.28 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 10.19 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 9.75 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 8.97 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 8.43 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 10.291±0.708 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.1 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.8 x 10-6 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.0 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.0 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.0 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-6 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.2 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 7.6 x 10-5 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-6 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.4 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.1 x 10-9 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-9 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-9 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.3 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.5 x 10-9 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.8 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 9.6 x 10-8 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 787.98 | ||
| pKa | 7.87±0.43 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Most Basic 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 | 1.23±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 639.5±7.0 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 | 14 | (1) ACD | |
| H Acceptors | 12 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 10.291±0.708 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 787.98 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 139 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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