![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 687.74 | - |
| Density (Predicted) | 1.32±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)C3OC)C=7C=CC=CC7
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)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/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48-2)21-17-28)50-22-31-33(45)34(49-3)38(51- 31)44-24-42-32-35(40-23-41-36(32)44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40,41,43,46)/t31-,33-,
34-,38-/m1/s1
InChI Key
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Other Name for this Substance
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosine (ACI)
Spectra available
1H NMR
13C NMR
Mass
Properties available
Biological
Chemical
Density
Lipinski
Structure Related
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 47800 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.63 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.16 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.23 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.23 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.18 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.79 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 64900 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 10600 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3110 | 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 | 50200 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 1.71 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 2.26 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 2.29 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.88 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 68000 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 11200 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 3260 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 6.67 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 7.21 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 7.34 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 7.34 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 7.33 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 7.25 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 6.80 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 6.02 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 5.49 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 7.344±0.723 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 2.7 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.2 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.4 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.6 x 10-6 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.7 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.9 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.4 x 10-6 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 3.9 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-8 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.4 x 10-9 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.1 x 10-9 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.0 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.0 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 4.0 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.3 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 687.74 | ||
| 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 | 1.32±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 518.5±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 | 12 | (1) ACD | |
| H Acceptors | 12 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 7.344±0.723 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 687.74 |
(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
Spectra available
13C NMR
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