![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
CAS Registry Number
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Key Physical Properties | Value | Condition |
| Molecular Weight | 887.96 | - |
| 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)C1OC)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](OC)[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/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7)54-31-52-41-44(50-30-51-45(41)54)53-46(5 6)34-15-10-8-11-16-34)29-60-48(35-17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8-13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43-,47-,64?/m1/s1
InChI Key
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Other Names for this Substance
Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI); 5′ -O-(4,4′ -dimethoxytrityl)-N6-benzoyl-2′ -O-methyladenosine 3′ - (2-cyanoethyl N,N-diisopropylphosphoramidite)
Spectra available
13 C NMR
Hetero NMR
Mass
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 4050 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.08 x 105 | 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 | 2.10 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 60800 | 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 | 1830 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 4.91 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 1.52 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 1.90 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1.91 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.57 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 5.78 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 95000 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 7.43 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 8.44 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 8.93 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 8.94 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8.51 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7.72 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 9.038±0.723 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.4 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.014 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.5 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.8 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-5 g/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.6 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.0 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.0 x 10-8 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.9 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.5 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.9 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.1 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.1 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.9 x 10-8 mol/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molecular Weight | 887.96 | ||
| 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 | 19 | (1) ACD | |
| H Acceptors | 15 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 9.038±0.723 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 887.96 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| 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)
Spectra available
1 H NMR
13 C NMR
| Code | Hazard Statement | Source |
| H335 | May cause respiratory irritation | Expert Curated |
| Code | Hazard Statement | Source |
| H331 | Toxic if inhaled | Expert Curated |
| H319 | Causes serious eye irritation | Expert Curated |
| H315 | Causes skin irritation | Expert Curated |
| 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 |
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