C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 371.35 | - |
| Smeltpunt (eksperiminteel) | 152 °C | - |
| Tichtheid (foarsein) | 1,70±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 7,87±0,43 | Meast soere Temp: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomere 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)22-8-20-11-1 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 Oare nammen foar dizze stof
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine
| Eigenskippen beskikber |
| Thermal |
Thermal
| Besit | Wearde | Betingst | Boarne |
| Smeltpunt | 152 °C | (1) IK | |
(1) Gopalakrishnan, Vidhya; Proceedings - Indian Academy of Sciences, Chemical Sciences, (1989), 101(5), 401-13, CAplus
Spectra beskikber
1H NMR
13C NMR
Hetero NMR
IR
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.83 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.56 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.67 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.68 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.65 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.37 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.16 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Massasolubiliteit | 0,22 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,056 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,041 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,041 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,037 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,041 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,045 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,089 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,48 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 2,2 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Massasolubiliteit | 0,041 g/L | Unbuffered wetter pH 5,93; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,0 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 5,8 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,5 x 10-4 mol/l | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-4 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-4 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,0 x 10-4 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-4 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,2 x 10-4 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,4 x 10-4 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-3 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,0 x 10-3 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-4 mol/L | Unbuffered wetter pH 5,93; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 371.35 | ||
| pKa | 7,87±0,43 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | 1,39±0,10 | Meast Basic Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,70±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 217,3±7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 6 | (1) ACD | |
| H Aksepteurs | 10 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor / Akseptor Sum | 14 | (1) ACD | |
| logP | 0.868±0.577 | Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 371.35 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 143 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
| Koade | Hazard Statement | Boarne |
| H333 | Kin skealik wêze as ynademe | Expert Curated |
| H303 | Kin skealik wêze as ynslikken | Expert Curated |
| H302 | Skealik by ynslikken | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
Regeljouwing List: REACH, TCSI
Fertroulike saaklike ynformaasje: iepenbier
| Regeljouwing Synonimen | ||
| Adenosine, N-benzoyl- | REACH, TCSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide | BERIKKE | - |
| N6-Benzoyladenosine | BERIKKE | - |
Details per Lân / Ynternasjonale & Oare Listen Lân- / Regio-ynformaasje beskikber
Gearfetting fan 'e Jeropeeske Uny
Ynventarisstatus op REACH List fan registrearre stoffen
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Regeljouwing List Number EC No.: 610-251-3
Taiwan Gearfetting
Ynventarisstatus op TCSI Taiwan Government Ga
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