![C44H49N5O7Si Adenosin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H49N5O7Si Adenosin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI) Ausgewähltes Bild](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine.jpg)
C44H49N5O7Si Adenosin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 787,98 | - |
| Dichte (vorhergesagt) | 1,23 ± 0,1 g/cm3 | Temperatur: 20 °C; Drücken: 760 Torr |
| pKa (vorhergesagt) | 7,87 ± 0,43 | Die sauerste Temperatur: 25 °C |
Kanonisches LÄCHELN
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)C3O[Si](C)(C)C(C)(C)C)C=7C=CC= CC7
Isomeres LÄCHELN
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C= 3C(N=C2)=C(N C(=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/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(3 8)49-28-47-36-39(45-27-46-40(36)49)48-41(51)29-14-10-8-11-15-2 9)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20 -24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,
45,46,48,51)/t35-,37-,38-,42-/m1/s1
InChI-Schlüssel
DAZIGOPASNJPCJ-GNECSJIWSA-N
2 Andere Namen für diesen Stoff
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]adenosin (ACI); N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-O-(tert-butyldimethylsilyl)adenosin
Spektren verfügbar
1H-NMR
Hetero-NMR
| Eigenschaften verfügbar |
| Biologisch |
| Chemisch |
| Dichte |
| Lipinski |
| Strukturbezogen |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 5,41 x 105 | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigentum | Wert | Zustand | Quelle |
| Koc | 2,01 x 106 | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Koc | 6,87 x 106 | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Koc | 9,08 x 106 | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Koc | 9,38 x 106 | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Koc | 9,39 x 106 | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Koc | 9,19 x 106 | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Koc | 7,53 x 106 | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Koc | 2,73 x 106 | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Koc | 4,48 x 105 | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Koc | 1,31 x 105 | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| logD | 9.62 | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| logD | 10.15 | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| logD | 10.27 | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| logD | 10.29 | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| logD | 10.29 | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| logD | 10.28 | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| logD | 10.19 | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| logD | 9,75 | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| logD | 8,97 | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| logD | 8.43 | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| logP | 10,291 ± 0,708 | Temperatur: 25 °C | (1) ACD |
| Massenintrinsische Löslichkeit | 1,1 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 4,8 x 10-6 g/L | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,4 x 10-6 g/L | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,1 x 10-6 g/L | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,0 x 10-6 g/L | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,0 x 10-6 g/L | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,0 x 10-6 g/L | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-6 g/L | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 3,5 x 10-6 g/L | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 2,2 x 10-5 g/L | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 7,6 x 10-5 g/L | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-6 g/L | Ungepuffertes Wasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molare intrinsische Löslichkeit | 1,4 x 10-9 mol/L | Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 6,1 x 10-9 mol/L | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,8 x 10-9 mol/L | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-9 mol/L | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,3 x 10-9 mol/L | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,3 x 10-9 mol/L | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 1,3 x 10-9 mol/L | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-9 mol/L | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 4,5 x 10-9 mol/L | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,8 x 10-8 mol/L | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 9,6 x 10-8 mol/L | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-9 mol/L | Ungepuffertes Wasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 787,98 | ||
| pKa | 7,87 ± 0,43 | Die sauerste Temperatur: 25 °C | (1) ACD |
| pKa | 1,39 ± 0,10 | Grundtemperatur: 25 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,23 ± 0,1 g/cm3 | Temperatur: 20 °C; Drücken: 760 Torr | (1) ACD |
| Molares Volumen | 639,5 ± 7,0 cm3/mol | Temperatur: 20 °C; Drücken: 760 Torr | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei drehbare Anleihen | 14 | (1) ACD | |
| H-Akzeptoren | 12 | (1) ACD | |
| H-Spender | 2 | (1) ACD | |
| H-Geber/Akzeptor-Summe | 14 | (1) ACD | |
| logP | 10,291 ± 0,708 | Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 787,98 |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturbezogen
| Eigentum | Wert | Zustand | Quelle |
| Polaroberfläche | 139 A2 | (1) ACD | |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H-NMR
13C-NMR
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