![C44H49N5O7SI adenosine, N-benzoyl-5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl]-(9ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H4H49N5O7SI adenosine, N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl]-(9ci, ACI) Feature Image](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine.jpg)
C44H49N5O7SI adenosine, N-benzoyl-5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl]-(9ci, aci)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 787.98 | - |
| Dichtheid (voorspeld) | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
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
Isomere glimlach
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 (N (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) 49) 48-41 (51) 29-14-15-20-2010 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 sleutel
Dazigopasnjpcj-gnecsjiwsa-n
2 andere namen voor deze stof
N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl] adenosine (ACI); N6-benzoyl-5′-O- (4,4′-dimethoxytrityl) -2′-o- (tert-butyldimethylsilyl) adenosine
Spectra beschikbaar
1H NMR
Hetero NMR
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1,00 x 106 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | 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 | 1,00 x 106 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 5.41 x 105 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 2.01 x 106 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 6.87 x 106 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 9.08 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 9.38 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 9.39 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 9.19 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 7.53 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 2.73 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 4.48 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 1.31 x 105 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 9.62 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 10.15 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 10.27 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 10.29 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 10.29 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 10.28 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 10.19 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 9.75 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 8.97 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 8.43 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 10.291 ± 0.708 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 1.1 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,8 x 10-6 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.4 x 10-6 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.1 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1,0 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1,0 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1,0 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.5 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 2.2 x 10-5 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 7.6 x 10-5 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1,4 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6.1 x 10-9 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,8 x 10-9 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-9 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,3 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,3 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 1,3 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.6 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.5 x 10-9 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2,8 x 10-8 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 9,6 x 10-8 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.6 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 787.98 | ||
| pka | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 1,39 ± 0,10 | Meest basistemperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Dikte
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 639,5 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 14 | (1) ACD | |
| H ACCEPTORS | 12 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptor -som | 14 | (1) ACD | |
| logp | 10.291 ± 0.708 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 787.98 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 139 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13c NMR
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![C40H49N4O9P uridine, 5 ′ -O- [bis (4-methoxyfenyl) fenylmethyl] -2 ′ -O-methyl-, 3 '-[2-cyanoethyl N, N-bis (1-methylethyl) fosforamidiet] (ACI)](https://cdn.globalso.com/nvchem/C40H49N4O9P-Uridine-300x300.png)
![C21H21N3O6 thymidine, α- [(1-naftalenylmethyl) amino]- α -oxo- (aci)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)
![C30H30N2O8 uridine, 5′-O- [bis (4-methoxyfenyl) fenylmethyl]-(9ci, aci)](https://cdn.globalso.com/nvchem/C30H30N2O8-Uridine-300x300.jpg)