![C47H51FN7O7P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 '-[2-cyanoethyl N, N-bis (1-methylethyltyl) fosfor amidiet] (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci).](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![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) Featured Image](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 '-[2-cyanoethyl N, N-bis (1-methylethyltyl) fosfor amidiet] (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci).
CAS -registernummer
136834-22-5
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 875.92 | - |
| PKA (voorspeld) | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
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=7C=CC=CC7) N(C(C)C)C(C)C
Isomere glimlach
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 = CC = CC = C4) N = CN3) (C5 = CC = C = CC = 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 (50-29-51-44 (41) 54) 53-45 (56 (56) ) 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) 36-20-20,4 2.46H, 13,27-28H2,1-6H3, (H, 50,51,53,56)/T39-, 40-, 42-, 46-, 63?/M1/S1
Inchi sleutel
Vccmvpdslhfcbb-msirfhfksa-n
1 andere naam voor deze stof
Adenosine,N-benzoyl -5 ′ -O-[bis (4-methoxyfenyl) fenylmethyl] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl bis (1-methylethyl) fosfor amidiet] (9ci) (9ci) (9CI)
Eigenschappen beschikbaar
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 6590 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.76 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 3,43 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 99100 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Bron van de eigenschapswaarde Bron |
| KOC 2590 pH 1; Temp: 25 ° C (1) ACD |
| KOC 69100 pH 2; Temp: 25 ° C (1) ACD |
| KOC 6,96 x 105 pH 3; Temp: 25 ° C (1) ACD |
| KOC 2.16 x 106 pH 4; Temp: 25 ° C (1) ACD |
| KOC 2.70 x 106 pH 5; Temp: 25 ° C (1) ACD |
| KOC 2.71 x 106 pH 6; Temp: 25 ° C (1) ACD |
| KOC 2.23 x 106 pH 7; Temp: 25 ° C (1) ACD |
| KOC 8.20 x 105 pH 8; Temp: 25 ° C (1) ACD |
| KOC 1,35 x 105 pH 9; Temp: 25 ° C (1) ACD |
| KOC 39000 pH 10; Temp: 25 ° C (1) ACD |
| LOGD 6.29 pH 1; Temp: 25 ° C (1) ACD |
| LOGD 7.71 pH 2; Temp: 25 ° C (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logd | 8.71 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 9.20 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 9.30 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 9.30 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 9.22 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 8.79 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 8,00 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 7.46 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 9.317 ± 0,714 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 3,4 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-3 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-4 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-5 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.3 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3,4 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3,4 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.1 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.1 x 10-5 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 6.9 x 10-5 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 2.5 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.1 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 3.9 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.1 x 10-6 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-8 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4,9 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.9 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.9 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.7 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,3 x 10-8 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.9 x 10-8 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2,8 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 4.7 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 875.92 | ||
| pka | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 3,45 ± 0,70 | Meest basistemperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 18 | (1) ACD | |
| H ACCEPTORS | 14 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptor -som | 15 | (1) ACD | |
| logp | 9.317 ± 0,714 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 875.92 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Pooloppervlak | 169 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
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