C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Zvinhu Zvinokosha Zvemuviri | Value | Condition |
| Molecular Weight | 371.35 | - |
| Melting Point (Yekuedza) | 152 °C | - |
| Density (zvakafanotaurwa) | 1.70±0.1 g/cm3 | Tembiricha: 20 °C; Dhinda: 760 Torr |
| pKa (Zvakafanotaurwa) | 7.87±0.43 | Yakanyanya Acid Temp: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomeric INONYENZERA 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)22-8-20-11-1 4(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 Mamwe Mazita eChinhu ichi
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine
| Properties iripo |
| Thermal |
Thermal
| Property | Value | Condition | Source |
| Melting Point | 152 °C | (1) IC | |
(1) Gopalakrishnan, Vidhya; Proceedings - Indian Academy yeScience, Chemical Sayenzi, (1989), 101(5), 401-13, CAplus
Spectra iripo
1H NMR
13C NMR
Hetero NMR
IR
| Properties iripo |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Chimiro Chinoenderana |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.0 | pH 1; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.83 | pH 2; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.56 | pH 3; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.67 | pH 4; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.68 | pH 5; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.65 | pH 6; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.37 | pH 7; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.16 | pH 8; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Tembiricha: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Tembiricha: 25 °C | (1) ACD |
(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 12.6 | pH 1; Tembiricha: 25 °C | (1) ACD |
| Koc | 48.2 | pH 2; Tembiricha: 25 °C | (1) ACD |
| Koc | 67.3 | pH 3; Tembiricha: 25 °C | (1) ACD |
| Koc | 70.1 | pH 4; Tembiricha: 25 °C | (1) ACD |
| Koc | 70.3 | pH 5; Tembiricha: 25 °C | (1) ACD |
| Koc | 69.5 | pH 6; Tembiricha: 25 °C | (1) ACD |
| Koc | 62.2 | pH 7; Tembiricha: 25 °C | (1) ACD |
| Koc | 30.5 | pH 8; Tembiricha: 25 °C | (1) ACD |
| Koc | 5.54 | pH 9; Tembiricha: 25 °C | (1) ACD |
| Koc | 1.22 | pH 10; Tembiricha: 25 °C | (1) ACD |
| logD | 0.12 | pH 1; Tembiricha: 25 °C | (1) ACD |
| logD | 0.70 | pH 2; Tembiricha: 25 °C | (1) ACD |
| logD | 0.85 | pH 3; Tembiricha: 25 °C | (1) ACD |
| logD | 0.86 | pH 4; Tembiricha: 25 °C | (1) ACD |
| logD | 0.87 | pH 5; Tembiricha: 25 °C | (1) ACD |
| logD | 0.86 | pH 6; Tembiricha: 25 °C | (1) ACD |
| logD | 0.81 | pH 7; Tembiricha: 25 °C | (1) ACD |
| logD | 0.50 | pH 8; Tembiricha: 25 °C | (1) ACD |
| logD | -0.24 | pH 9; Tembiricha: 25 °C | (1) ACD |
| logD | -0.89 | pH 10; Tembiricha: 25 °C | (1) ACD |
| logP | 0.868±0.577 | Tembiricha: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.037 g/L | Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.22 g/L | pH 1; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.056 g/L | pH 2; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.041 g/L | pH 3; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.041 g/L | pH 4; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.037 g/L | pH 5; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.041 g/L | pH 6; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.045 g/L | pH 7; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.089 g/L | pH 8; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 0.48 g/L | pH 9; Tembiricha: 25 °C | (1) ACD |
| Mass Solubility | 2.2 g/L | pH 10; Tembiricha: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 0.041 g/L | Unbuffered Mvura pH 5.93; Tembiricha: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.0 x 10-4 mol/L | Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 5.8 x 10-4 mol/L | pH 1; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-4 mol/L | pH 2; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | pH 3; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | pH 4; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.0 x 10-4 mol/L | pH 5; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | pH 6; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.2 x 10-4 mol/L | pH 7; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 2.4 x 10-4 mol/L | pH 8; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol/L | pH 9; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 6.0 x 10-3 mol/L | pH 10; Tembiricha: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | Unbuffered Mvura pH 5.93; Tembiricha: 25 °C | (1) ACD |
| Molecular Weight | 371.35 | ||
| pKa | 7.87±0.43 | Yakanyanya Acid Temp: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Yakanyanya Basic Temp: 25 °C | (1) ACD |
(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.70±0.1 g/cm3 | Tembiricha: 20 °C; Dhinda: 760 Torr | (1) ACD |
| Molar Volume | 217.3±7.0 cm3/mol | Tembiricha: 20 °C; Dhinda: 760 Torr | (1) ACD |
(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Zvakasununguka Zvisungo Zvinotenderera | 6 | (1) ACD | |
| H Vagamuchiri | 10 | (1) ACD | |
| H Vanopa | 4 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 0.868±0.577 | Tembiricha: 25 °C | (1) ACD |
| Molecular Weight | 371.35 |
(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chimiro Chinoenderana
| Property | Value | Condition | Source |
| Nzvimbo yePolar Surface | 143 A2 | (1) ACD | |
(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra iripo
1H NMR
13C NMR
| Code | Hazard Statement | Source |
| H333 | Inogona kukuvadza kana ikafemerwa | Nyanzvi Curated |
| H303 | Inogona kukuvadza kana ikamedzwa | Nyanzvi Curated |
| H302 | Zvinokuvadza kana ikamedzwa | European Chemical Agency (ECHA) Classification & Labelling Inventory - Yakaziviswa kupatsanurwa uye kunyora - yakajairika zviziviso, European Chemical Agency (ECHA) Classification & Labelling Inventory - Yakaziviswa kupatsanurwa uye kunyora - zvakakomba zviziviso. |
Regulatory List: REACH, TCSI
Yakavanzika Bhizinesi Ruzivo: Ruzhinji
| 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 Nyika/Dunhu Ruzivo Runowanikwa
European Union Summary
Inventory Status pa REACH Rondedzero Yezvakanyoreswa Zvinhu
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Regulatory List Number EC Nhamba: 610-251-3
Taiwan Summary
Inventory Status paTCSI Taiwan Hurumende Ga
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