![C48H54N7O8P-adenosin, N-bensoyl-5 '-o- [bis (4-metoxifenyl) fenylmetyl] -2'-O-metyl-, 3 '-[2-cyanoetyl N, N-Bis (1-metyletyl) fosfor amidit] (ACI) (ACI) (ACI) (ACI) (ACI) (ACI) (ACI) (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P adenosin, N-bensoyl-5 '-o- [bis (4-metoxyfenyl) fenylmetyl] -2'-O-metyl-, 3 '-[2-cyanoetyl N, N-Bis (1-metyletyl) fosfor amidit] (ACI) (ACI) (ACI) presenterad bild)](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P-adenosin, N-bensoyl-5 '-o- [bis (4-metoxifenyl) fenylmetyl] -2'-O-metyl-, 3 '-[2-cyanoetyl N, N-Bis (1-metyletyl) fosfor amidit] (ACI) (ACI) (ACI) (ACI) (ACI) (ACI) (ACI) (ACI)
Cas registernummer
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 887.96 | - |
| PKA (förutspådd) | 7,87 ± 0,43 | Mest sura temp: 25 ° C |
Kanoniska leenden
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7 )N(C(C)C)C(C)C
Isomer leenden
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[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
Tum
InChI= 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7)54-31-52-41-44(50-30-51-45(41)54)53-46(5 6) 34-15-10-8-11-16-34) 29-60-48 (35-17-12-9-13-18-35,36-19-23-38 (57-5) 24-20-36) 37-21-25-39 (58-6) 26-22-37/h8-13,15-26,30-33333,4,4,4,4,4,4,4,4,4,4,4,4,4,4 2-43,47H, 14,28-29H2,1-7H3, (H, 50,51,53,56)/T40-, 42-, 43-, 47-, 64?/M1/S1
Inchi -nyckel
Azcgotuyepxhmj-psvhyzMasa-n
2 andra namn för detta ämne
Adenosin,N-Benzoyl -5 ′ -O-[Bis (4-metoxifenyl) fenylmetyl] -2 ′-O-metyl-, 3 '-[2-cyanoetylbis (1-metyletyl) fosforamidit] (9CI); 5 ′ -O-(4,4 ′ -Dimetoxytrityyl) -N6-bensoyl-2 ′-O-Metyladenosin 3 ′ -(2 -cyanoetylN,N-Diisopropylforamidit)
Spektra tillgängligt
13 C NMR
Hetero nmr
Massa
Egenskaper tillgängliga
Biologisk
Kemisk
Lipinski
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 4050 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,08 x 105 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2,10 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 60800 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Egendom | Värde | Skick | Källa |
| Koc | 1830 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 48700 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Koc | 5,78 x 105 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 95000 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 27500 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 6.01 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 7.43 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 8.44 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 8.93 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 9.02 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 9.02 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 8.94 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 8.51 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 7.72 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 7.18 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 9.038 ± 0,723 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 1,4 x 10-5 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,014 g/L | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,3 x 10-4 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,3 x 10-5 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,7 x 10-5 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-5 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-5 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,7 x 10-5 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,5 x 10-5 g/L | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,8 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,8 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,7 x 10-5 g/l | Obuffrat vatten pH 6,99; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 1,6 x 10-8 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,6 x 10-5 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6,0 x 10-7 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6,0 x 10-8 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,9 x 10-8 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,5 x 10-8 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 1,5 x 10-8 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,9 x 10-8 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 5.1 x 10-8 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 3,1 x 10-7 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,9 x 10-8 mol/l | Obuffrat vatten pH 6,99; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 887.96 | ||
| pka | 7,87 ± 0,43 | Mest sura temp: 25 ° C | (1) ACD |
| pka | 3,45 ± 0,70 | Mest grundläggande temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 19 | (1) ACD | |
| H acceptorer | 15 | (1) ACD | |
| H givare | 1 | (1) ACD | |
| H givare/acceptor summa | 16 | (1) ACD | |
| inloggning | 9.038 ± 0,723 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 887.96 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Egendom | Värde | Konditionskälla |
| Polär yta | 178 A2 | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1 H NMR
13 C NMR
| Koda | Fiskuttalande | Källa |
| H335 | Kan orsaka andningsirritation | Expert kuraterad |
| Koda | Fiskuttalande | Källa |
| H331 | Giftigt om det inhaleras | Expert kuraterad |
| H319 | Orsakar allvarlig ögonirritation | Expert kuraterad |
| H315 | Orsakar hudirritation | Expert kuraterad |
| H311 | Giftigt i kontakt med huden | Expert kuraterad |
| H301+H311+H331 | Giftigt om det sväljs, i kontakt med hud eller inandad | Expert kuraterad |
| H301 | Giftigt om det sväljs | Expert kuraterad |
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