C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Key Physical Properties | Value | Condition |
| Molecular Weight | 371.35 | - |
| Melting Point (Experimental) | 152 °C | - |
| Density (Predicted) | 1.70±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(CO)C(O)C3O)C=4C=CC=CC4
Isomeric SMILES O[C@H]1[C@H](N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)O[C@H](CO)[C@H]1O
InChI
InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17, 23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1
InChI Key
NZDWTKFDAUOODA-CNEMSGBDSA-N
3 Other Names for this Substance
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine
| Properties available |
| Thermal |
Thermal
| Property |
Value |
Condition | Source |
| Melting Point |
152 °C |
(1) IC | |
(1) Gopalakrishnan, Vidhya; Proceedings - Indian Academy of Sciences, Chemical Sciences, (1989), 101(5), 401-13, CAplus
Spectra available
1H NMR
13C NMR
Hetero NMR
IR
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.83 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.56 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.67 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.68 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.65 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.37 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.16 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | 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 | 12.6 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 48.2 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 67.3 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 70.1 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 70.3 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 69.5 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 62.2 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 30.5 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 5.54 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1.22 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 0.12 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 0.70 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 0.85 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 0.86 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 0.87 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 0.86 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 0.81 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 0.50 | pH 8; Temp: 25 °C | (1) ACD |
| logD | -0.24 | pH 9; Temp: 25 °C | (1) ACD |
| logD | -0.89 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 0.868±0.577 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.037 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.22 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.056 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.041 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.041 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.037 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.041 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.045 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.089 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.48 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.2 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 0.041 g/L | Unbuffered Water pH 5.93; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.0 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-4 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.0 x 10-4 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.2 x 10-4 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.4 x 10-4 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.0 x 10-3 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | Unbuffered Water pH 5.93; Temp: 25 °C | (1) ACD |
| Molecular Weight | 371.35 | ||
| 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 | 1.70±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 217.3±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 | 6 | (1) ACD | |
| H Acceptors | 10 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 0.868±0.577 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 371.35 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 143 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
| Code | Hazard Statement | Source |
| H333 | May be harmful if inhaled | Expert Curated |
| H303 | May be harmful if swallowed | Expert Curated |
| H302 | Harmful if swallowed | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
Regulatory List: REACH, TCSI
Confidential Business Information: Public
| Regulatory Synonyms | ||
| Adenosine, N-benzoyl- | REACH, TCSI |
- |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide | REACH |
- |
| N6-Benzoyladenosine | REACH |
- |
Details by Country/International & Other Lists Country/Region Information Available
European Union Summary
Inventory Status on REACH List of Registered Substances
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Regulatory List Number EC No.: 610-251-3
Taiwan Summary
Inventory Status on TCSI Taiwan Government Ga
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