C17H17N5O5 Adenosin, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 371,35 | - |
| Schmelzpunkt (Experimentell) | 152 °C | - |
| Dicht (virausgesot) | 1,70 ± 0,1 g/cm3 | Temperatur: 20 °C;Press: 760 Torr |
| pKa (virausgesot) | 7,87±0,43 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomeresch 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 Schlëssel
NZDWTKFDAUOODA-CNEMSGBDSA-N
3 Aner Nimm fir dës Substanz
Benzamid, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI);N-Benzoyladenosin (ACI);N6-Benzoyladenosine
| Eegeschafte verfügbar |
| Thermesch |
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Schmëlzpunkt | 152 °C | (1) IC | |
(1) Gopalakrishnan, Vidhya;Proceedings - Indian Academy of Sciences, Chemical Sciences, (1989), 101(5), 401-13, CAplus
Spektrum verfügbar
1H NMR
13C NMR
Hetero NMR
IR
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1.0 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.83 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,56 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2.67 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2.68 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,65 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2.37 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.16 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 12.6 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 48,2 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 67,3 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 70,1 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 70,3 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 69,5 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 62,2 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 30.5 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 5,54 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 1.22 | pH 10;Temperatur: 25 °C | (1) ACD |
| log D | 0.12 | pH 1;Temperatur: 25 °C | (1) ACD |
| log D | 0,70 | pH 2;Temperatur: 25 °C | (1) ACD |
| log D | 0,85 | pH 3;Temperatur: 25 °C | (1) ACD |
| log D | 0,86 | pH 4;Temperatur: 25 °C | (1) ACD |
| log D | 0,87 | pH 5;Temperatur: 25 °C | (1) ACD |
| log D | 0,86 | pH 6;Temperatur: 25 °C | (1) ACD |
| log D | 0,81 | pH 7;Temperatur: 25 °C | (1) ACD |
| log D | 0,50 | pH 8;Temperatur: 25 °C | (1) ACD |
| log D | -0.24 | pH 9;Temperatur: 25 °C | (1) ACD |
| log D | -0,89 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 0,868±0,577 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 0,037 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,22 g/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,056 g/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,041 g/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,041 g/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,037 g/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,041 g/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,045 g/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,089 g/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,48 g/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,2 g/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Mass Solubilitéit | 0,041 g/l | Ongebuffert Waasser pH 5,93;Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,0 x 10-4 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 5,8 x 10-4 mol/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,5 x 10-4 mol/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-4 mol/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-4 mol/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,0 x 10-4 mol/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-4 mol/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,2 x 10-4 mol/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,4 x 10-4 mol/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,3 x 10-3 mol/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,0 x 10-3 mol/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-4 mol/l | Ongebuffert Waasser pH 5,93;Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 371,35 | ||
| pKa | 7,87±0,43 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | 1,39 ± 0,10 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,70 ± 0,1 g/cm3 | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
| Molar Volumen | 217,3 ± 7,0 cm3/mol | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 6 | (1) ACD | |
| H Akzepter | 10 | (1) ACD | |
| H Donateuren | 4 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 14 | (1) ACD | |
| logP | 0,868±0,577 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 371,35 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 143 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
| Code | Gefor Ausso | Quell |
| H333 | Kann schiedlech sinn wann se inhaléiert | Expert Curated |
| H303 | Kann schiedlech sinn wann se schlucken | Expert Curated |
| H302 | Schiedlech beim Schlucken | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
Regulatioun Lëscht: REACH, TCSI
Vertraulech Business Informatiounen: Ëffentlech
| Reguléierungssynonyme | ||
| Adenosin, N-benzoyl- | REACH, TCSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamid | REACH | - |
| N6-Benzoyladenosine | REACH | - |
Detailer no Land / International & Aner Lëschte Land / Regioun Informatioun verfügbar
Europäesch Unioun Resumé
Inventar Status op REACH Lëscht vun registréierte Substanzen
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Reglementer Lëscht Zuel EC Nr .: 610-251-3
Taiwan Resumé
Inventar Status op TCSI Taiwan Regierung Ga
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