![C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 669.72 | - |
| Density (Predicted) | 1.35±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)C3OC
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[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(OC)C=C5)C6=CC
=CC=C6
InChI
InChI=1S/C36H39N5O8/c1-21(2)32(43)39-35-38-31-28(33(44)40-35)37-20-41(31)34-30(47-5)29(42)27(49-34)19-48-36(22-9-7-6-8-10-2 2,23-11-15-25(45-3)16-12-23)24-13-17-26(46-4)18-14-24/h6-18,20-21,27,29-30,34,42H,19H2,1-5H3,(H2,38,39,40,43,44)/t27-,29-,30-,34
-/m1/s1
InChI Key
ISQLJOGRNUQHJX-WIFIACMTSA-N
1 Other Name for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-N-(2-methyl-1-oxopropyl)guanosine (ACI)
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 797 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2030 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2400 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2450 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2450 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2450 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2420 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2170 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1070 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 195 | 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 | 3020 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 7680 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 9100 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 9270 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 9290 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 9280 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 9170 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 8220 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 4050 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 737 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.27 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.68 | pH 2; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 4.75 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.76 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.76 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.76 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.76 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.71 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.40 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.66 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.763±0.722 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.1 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.4 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 7.4 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.9 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-4 g/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 4.6 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-6 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.5 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.7 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.2 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 4.6 x 10-7 mol/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molecular Weight | 669.72 | ||
| 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 | 1.35±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 494.4±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 | 12 | (1) ACD | |
| H Acceptors | 13 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 4.763±0.722 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 669.72 |
(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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