![C41H51N5O8Si Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H51N5O8Si Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C41H51N5O8Si-Guanosine.jpg)
C41H51N5O8Si Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 769.96 | - |
| Density (Predicted) | 1.25±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 9.16±0.20 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1N=C(NC(=O)C(C)C)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
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C=C4)(C5=CC=C(O C)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C41H51N5O8Si/c1-25(2)36(48)44-39-43-35-32(37(49)45-39)42-24-46(35)38-34(54-55(8,9)40(3,4)5)33(47)31(53-38)23-52-41(2 6-13-11-10-12-14-26,27-15-19-29(50-6)20-16-27)28-17-21-30(51-7)22-18-28/h10-22,24-25,31,33-34,38,47H,23H2,1-9H3,(H2,43,44,45,
48,49)/t31-,33-,34-,38-/m1/s1
InChI Key
JMCNKJFOIJGYRG-CJEGOSRCSA-N
1 Other Name for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)guanosine (ACI)
Spectra available
1H NMR
13C NMR
Mass
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.38 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.53 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.18 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.26 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.26 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.26 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4.21 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.77 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.86 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 33800 | 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 | 1.21 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 3.08 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 3.65 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 3.72 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 3.73 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 3.72 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 3.68 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 3.30 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 1.62 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 29600 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 7.22 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 7.63 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 7.70 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 7.71 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 7.71 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 7.71 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 7.70 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 7.66 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7.35 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.61 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 7.710±0.709 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 2.7 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.5 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.3 x 10-5 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.7 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.7 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.7 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.2 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 3.5 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.3 x 10-8 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.6 x 10-8 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.5 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.5 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 3.5 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.6 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.0 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.1 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.5 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.6 x 10-8 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 769.96 | ||
| pKa | 9.16±0.20 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 1.73±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 | 1.25±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 615.5±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 | 13 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 7.710±0.709 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 769.96 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| 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
1H NMR
13C NMR
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