![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-bensoyl-5 '-o- [Bis (4-metoxyfenyl) fenylmetyl] -2'-deoxy-2 '-fluoro-, 3'-[2-cy-cyanoetyl N, N-Bis (1-metyletyl) fosfor-amidit] (Aci) (Aci) (Aci) -FIMIDELUPURURUSURURURUEDURUMERerat](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 registernummer
136834-22-5
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 875.92 | - |
| PKA (förutspådd) | 7,87 ± 0,43 | Mest sura temp: 25 ° C |
Kanoniska leenden
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
Isomer leenden
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=C4)N=CN3)(C5=CC=C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Tum
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 ) 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/H7-12,14-25,29.29.29.29.29-3939-4039-40404.404 2,46H, 13,27-28H2,1-6H3, (H, 50,51,53,56)/T39-, 40-, 42-, 46-, 63?/M1/S1
Inchi -nyckel
Vccmvpdslhfcbb-msirfhfksa-n
1 annat namn för detta ämne
Adenosin,N-Benzoyl -5 ′ -O-[Bis (4-metoxifenyl) fenylmetyl] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoetylbis (1-metyletyl) fosfor amidit] (9ci)
Egenskaper tillgängliga
Biologisk
Kemisk
Lipinski
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 6590 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,76 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 | 3,43 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 99100 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Fastighetsvärde Källa källa |
| 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 |
| Egendom | Värde | Skick | Källa |
| 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 |
| inloggning | 9.317 ± 0,714 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 3,4 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,6 x 10-3 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-4 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-5 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,3 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,4 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,4 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,1 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,1 x 10-5 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 6,9 x 10-5 g/L | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,5 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,1 x 10-6 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 3,9 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,1 x 10-6 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,5 x 10-7 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,5 x 10-8 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,9 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 3,9 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 3,9 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,7 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,3 x 10-8 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,9 x 10-8 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,8 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 4,7 x 10-9 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 875.92 | ||
| 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 | 18 | (1) ACD | |
| H acceptorer | 14 | (1) ACD | |
| H givare | 1 | (1) ACD | |
| H givare/acceptor summa | 15 | (1) ACD | |
| inloggning | 9.317 ± 0,714 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 875.92 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Egendom | Värde | Konditionskälla |
| Polär yta | 169 A2 | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
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