![C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C47H51FN7O7P Adenosin, N-Benzoyl-5 '-o- [Bis (4-methoxyphenyl) phenylmethyl] -2'-Deoxy-2 '-Floor-3'-[2-Cyanoethyl n, n-bis (1-methylethyl) Phosphor-Amidit-Phosphor-Amiditen-Phosphor (2-cyanoethyl n, 1-methylethyl) -Phospor am Amiditen-Amiditen-Amiditen-Amiditen-Amiditen-Phospor) (ACI) (1-methylethy](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
CAS -Registrierungsnummer
136834-22-5
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 875.92 | - |
| PKA (vorhergesagt) | 7,87 ± 0,43 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln
N#CCCOP (OC1C (F) C (OC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = C (OC) C = C4) N5C = NC = 6C (= nc = nc65) nc (= O) 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 (C) C (C) C (C) C (C) C (C) C) C = CC = CC = CC = CC.
Isomeres Lächeln
C (oc [c @@ h] 1 [c @@ h] (op (n (c (c) c) c (c) c) occc#n) [c @@ h] (f) [c @@ h] (O1) n2c = 3c (n = c2) = C (nc (= o) C4 = CC = C4) N = CN3) (C5 = C. (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inchi
Inchi = 1S/C47H51FN7O7P/C1-31 (2) 55 (32 (3) 4) 63 (60-27-13-26-49) 62-42-39 (61-46 (40 (42) 48) 54-30-52-41-43 (50-29-44 (41) ) 33-14-9-7-10-15-33) 28-59-47 (34-16-11-8-12-17-34,35-18-22-37 (57-5) 23-19-35) 36-20-24-38 (58-6) 25-21-36/H7-12,14-25,25,29-32,39-40,4 2,46H, 13,27-28H2,1-6H3, (H, 50,51,53,56)/T39-, 40-, 42-, 46-, 63?/M1/S1
Inchi -Schlüssel
VCCMVPDSLHFCBB-MSIRFHFKSA-N
1 anderer Name für diese Substanz
Adenosin,N-Benzoyl -5 ' - -O-[Bis (4-methoxyphenyl) phenylmethyl] -2 '-Deoxy-2' -fluor-3 '-[2-Cyanoethyl-Bis (1-methylethyl) -Phosphor amidit (9CI) (9CI)
Eigenschaften verfügbar
Biologisch
Chemikalie
Lipinski
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 6590 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,76 x 105 | 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 | 3,43 x 105 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 99100 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Quelle der Eigenschaftswertbedingung |
| KOC 2590 PH 1; Temperatur: 25 ° C (1) ACD |
| KOC 69100 PH 2; Temperatur: 25 ° C (1) ACD |
| KOC 6,96 x 105 pH 3; Temperatur: 25 ° C (1) ACD |
| KOC 2,16 x 106 pH 4; Temperatur: 25 ° C (1) ACD |
| KOC 2,70 x 106 pH 5; Temperatur: 25 ° C (1) ACD |
| KOC 2,71 x 106 pH 6; Temperatur: 25 ° C (1) ACD |
| KOC 2,23 x 106 pH 7; Temperatur: 25 ° C (1) ACD |
| KOC 8,20 x 105 pH 8; Temperatur: 25 ° C (1) ACD |
| KOC 1,35 x 105 pH 9; Temperatur: 25 ° C (1) ACD |
| KOC 39000 pH 10; Temperatur: 25 ° C (1) ACD |
| logd 6,29 pH 1; Temperatur: 25 ° C (1) ACD |
| logd 7.71 pH 2; Temperatur: 25 ° C (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| logd | 8.71 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.20 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.30 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.30 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.22 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.79 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.00 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.46 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 9,317 ± 0,714 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 3,4 x 10-6 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,6 x 10-3 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-4 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-5 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,3 x 10-6 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,4 x 10-6 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,4 x 10-6 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,1 x 10-6 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,1 x 10-5 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 6,9 x 10-5 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,5 x 10-4 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,1 x 10-6 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 3,9 x 10-9 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,1 x 10-6 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,5 x 10-7 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,5 x 10-8 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,9 x 10-9 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 3,9 x 10-9 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 3,9 x 10-9 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,7 x 10-9 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,3 x 10-8 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,9 x 10-8 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,8 x 10-7 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 4,7 x 10-9 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 875.92 | ||
| PKA | 7,87 ± 0,43 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | 3,45 ± 0,70 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Eigentum | Wert | Zustand | Quelle |
| Frei rotierbare Bindungen | 18 | (1) ACD | |
| H Akzeptoren | 14 | (1) ACD | |
| H Spender | 1 | (1) ACD | |
| H Spender/Akzeptorsum | 15 | (1) ACD | |
| logp | 9,317 ± 0,714 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 875.92 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Eigentum | Wert | Zustandsquelle |
| Polare Oberfläche | 169 A2 | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
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