![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) Bildungsbildungsbild](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 Sie: 760 Torr |
| PKA (vorhergesagt) | 7,87 ± 0,43 | Säurigste 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 (c) C (c) (c) C (c) C (c) C (c) c (c) c (c) c (c) c (c) c (c) c (c) c (c) c (c) c = 7c
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 (38) 49-28-47-36-39 (45-27-46-40 (36-28) 48-41 (51) 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 diese Substanz
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 |
| Chemikalie |
| Dichte |
| Lipinski |
| Struktur verwandt |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 5.41 x 105 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Chemikalie
| Eigentum | Wert | Zustand | Quelle |
| Koc | 2,01 x 106 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6,87 x 106 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 9.08 x 106 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 9,38 x 106 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 9,39 x 106 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 9.19 x 106 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,53 x 106 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Koc | 2,73 x 106 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 4,48 x 105 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1,31 x 105 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.62 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 10.15 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 10.27 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 10.29 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 10.29 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 10.28 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 10.19 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.75 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.97 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.43 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 10,291 ± 0,708 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 1,1 x 10-6 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,8 x 10-6 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,4 x 10-6 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,1 x 10-6 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,0 x 10-6 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,0 x 10-6 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,0 x 10-6 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-6 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,5 x 10-6 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,2 x 10-5 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 7,6 x 10-5 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-6 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 1,4 x 10-9 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,1 x 10-9 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,8 x 10-9 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-9 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,3 x 10-9 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,3 x 10-9 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 1,3 x 10-9 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-9 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,5 x 10-9 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,8 x 10-8 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 9,6 x 10-8 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-9 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 787,98 | ||
| PKA | 7,87 ± 0,43 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | 1,39 ± 0,10 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,23 ± 0,1 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 639,5 ± 7,0 cm3/mol | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei rotierbare Bindungen | 14 | (1) ACD | |
| H Akzeptoren | 12 | (1) ACD | |
| H Spender | 2 | (1) ACD | |
| H Spender/Akzeptorsum | 14 | (1) ACD | |
| logp | 10,291 ± 0,708 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 787,98 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 139 A2 | (1) ACD | |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13c nmr
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