![C53H66N7O8PSi CAS NO.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1- methylethyl)phosphoramidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C53H66N7O8PSi CAS NO.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1- methylethyl)phosphoramidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C53H66N7O8PSi.png)
C53H66N7O8PSi CAS NO.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1- methylethyl)phosphoramidite] (ACI)
CAS Registry Number
104992-55-4
| Key Physical Properties | Value | Condition |
| Molecular Weight | 988.19 | - |
| pKa (Predicted) | 7.87±0.43 | Most Acidic Temp: 25 °C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1O[Si](C)(C)C(C)(C)C)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7= CC=C(OC)C=C7)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](O[Si](C(C)(C)C)(C)C)[C@@H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4) N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI= 1S/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13-17-22-39,40-23-27-42(62-8)28-24-40 )41-25-29-43(63-9)30-26-41)66-51(47(46)68-70(10,11)52(5,6)7)59-35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/h1 2-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47-,51-,69?/m1/s1
InChI Key
FFXHNCNNHASXCT-RFMFGJHUSA-N
1 Other Name for this Substance
Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-cyanoethyl bis(1- methylethyl)phosphoramidite] (9CI)
Spectra available
Mass
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 5.50 x 105 | 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 | 1.00 x 106 | 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 | 61500 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 1.64 x 106 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 3.20 x 106 | pH 9; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 9.24 x 105 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 8.81 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 10.24 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 11.24 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 11.73 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 11.83 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 11.83 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 11.75 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 11.31 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 10.53 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 9.99 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 11.845±0.715 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.2 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-3 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.4 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.7 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.7 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.9 x 10-6 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.3 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.2 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.2 x 10-6 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.2 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.5 x 10-6 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.0 x 10-8 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.4 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.7 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.7 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.2 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 9.0 x 10-9 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.4 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.2 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.2 x 10-9 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 988.19 | ||
| pKa | 7.87±0.43 | 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 | 21 | (1) ACD | |
| H Acceptors | 15 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 11.845±0.715 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 988.19 |
| Property | Value | Condition Source |
| Polar Surface Area | 178 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1 H NMR
13 C NMR
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