![C53H66N7O8PSi CAS-nr: 104992-55-4 Adenosin, N-bensoyl-5′-O-[bis(4-metoxifenyl)fenylmetyl]-2′–O-[(1,1-dimetyletyl)dimetylsilyl]-, 3′–[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C53H66N7O8PSi CAS-nr: 104992-55-4 Adenosin, N-bensoyl-5′-O-[bis(4-metoxifenyl)fenylmetyl]-2′–O-[(1,1-dimetyletyl)dimetylsilyl]-, 3′–[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] (ACI) Utvald bild](https://www.csnvchem.com/uploads/C53H66N7O8PSi.png)
C53H66N7O8PSi CAS-nr: 104992-55-4 Adenosin, N-bensoyl-5′-O-[bis(4-metoxifenyl)fenylmetyl]-2′–O-[(1,1-dimetyletyl)dimetylsilyl]-, 3′–[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] (ACI)
CAS-registreringsnummer
104992-55-4
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 988,19 | - |
| pKa (förutspådd) | 7,87±0,43 | Suraste temperatur: 25 °C |
Kanoniska LEENDEN
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1O[Si](C)(C)C(C)(C)C)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7= CC=C(OC)C=C7)N(C(C)C)C(C)C
Isomera LEENDEN
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](O[Si](C(C)(C)(C)C)(C)C)[C@@H](O1)N2C=3C(N=C2)=C(NC(=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/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13-17-22-39,278-42)-208-423)-278-423) )41-25-29-43(63-9)30-26-41)66-51(47(46)68-70(10,11)52(5,6)7)59-35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/h1 2-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47-,51-,69?/m1/s1
InChI-nyckel
FFXHNCNNHASXCT-RFMFGJHUSA-N
1 Annat namn för detta ämne
Adenosin,N-bensoyl-5'-O- [bis(4-metoxifenyl)fenylmetyl]-2′ -O- [(1,1-dimetyletyl)dimetylsilyl]-, 3'-[2-cyanoetylbis(1-metyletyl)fosforamidit] (9CI)
Tillgängliga spektra
Massa
Tillgängliga fastigheter
Biologisk
Kemisk
Lipinski
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 5,50 x 105 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) programvara V11.02 (© 1994-2023 ACD/Labs)
| Egendom | Värde | Skick | Källa |
| Koc | 61500 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 1,64 x 106 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 3,20 x 106 | pH 9; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Koc | 9,24 x 105 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 8,81 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 10.24 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 11.24 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 11,73 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 11,83 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 11,83 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 11,75 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 11.31 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 10,53 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 9,99 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 11,845±0,715 | Temperatur: 25 °C | (1) ACD |
| Massans inneboende löslighet | 1,2 x 10⁻⁶ g/L | Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 3,5 x 10⁻³ g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,1 x 10⁻⁴ g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 9,9 x 10⁻⁶ g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 3,4 x 10⁻⁶ g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 2,7 x 10⁻⁶ g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 2,7 x 10⁻⁶ g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 3,2 x 10⁻⁶ g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 8,9 x 10⁻⁶ g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 6,3 x 10⁻⁶ g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,2 x 10⁻⁴ g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 3,2 x 10⁻⁶ g/L | Obuffrat vatten pH 7,00; Temp: 25 °C | (1) ACD |
| Molär inneboende löslighet | 1,2 x 10⁻⁶ mol/L | Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,5 x 10⁻⁶ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,1 x 10⁻⁶ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,0 x 10⁻⁶ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,4 x 10⁻⁶ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,7 x 10⁻⁶ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,7 x 10⁻⁶ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,2 x 10⁻⁶ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Molär löslighet | 9,0 x 10⁻⁶ mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 6,4 x 10⁻⁶ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 4,2 x 10⁻⁶ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,2 x 10⁻⁶ mol/L | Obuffrat vatten pH 7,00; Temp: 25 °C | (1) ACD |
| Molekylvikt | 988,19 | ||
| pKa | 7,87±0,43 | Suraste temperatur: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Mest grundläggande temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) programvara V11.02 (© 1994-2023 ACD/Labs)
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 21 | (1) ACD | |
| H-acceptorer | 15 | (1) ACD | |
| H-donatorer | 1 | (1) ACD | |
| H Givar-/Acceptörsumma | 16 | (1) ACD | |
| logP | 11,845±0,715 | Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 988,19 |
| Egendom | Värde | Källa för villkor |
| Polär yta | 178 A2 | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) programvara V11.02 (© 1994-2023 ACD/Labs)
Programvara för avancerad kemiutveckling (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Tillgängliga spektra
1H-NMR
13C-NMR
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