![C47H51FN7O7P adenosine, N-benzoyl-5 ′ -O- [Bis (4-methoxyphenyl) fenielmetiel] -2 ′-deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-metieletiel) fosfor amidiet] (Aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C47H51FN7O7P adenosine, N-benzoyl-5 ′ -o- [bis (4-methoxyphenyl) fenielmetiel] -2 ′-deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-metieletiel) fosfor amidiet] (ACI) BEDIENING](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P adenosine, N-benzoyl-5 ′ -O- [Bis (4-methoxyphenyl) fenielmetiel] -2 ′-deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-metieletiel) fosfor amidiet] (Aci)
CAS -registernommer
136834-22-5
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 875.92 | - |
| PKA (voorspel) | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte
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) C) C (C) C) C (C) C)
Isomeriese glimlagte
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 = c (Oc) c = c5) (c6 = cc = c (oc) c = c6) c7 = cc = cc = c7
Duim
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) 54) ( 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 Ander naam vir hierdie stof
Adenosine,N-benzoyl -5 ′ -O-[bis (4-metoksifeniel) fenielmetiel] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cyano-ethyl bis (1-metieletiel) fosfor amidiet] (9ci)
Eiendom beskikbaar
Biologies
Chemies
Lipinski
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 6590 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,76 x 105 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 3.43 x 105 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 99100 | Ph 10; Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
| Eiendom Waarde -toestand 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 |
| Eiendom | Waarde | Toestand | 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 |
| Massa intrinsieke oplosbaarheid | 3,4 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 3,6 x 10-3 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,3 x 10-4 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,3 x 10-5 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 4.3 x 10-6 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 3,4 x 10-6 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 3,4 x 10-6 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 4.1 x 10-6 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,1 x 10-5 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 6,9 x 10-5 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,5 x 10-4 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 4.1 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 3,9 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4.1 x 10-6 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,5 x 10-7 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,5 x 10-8 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4,9 x 10-9 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 3,9 x 10-9 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 3,9 x 10-9 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4.7 x 10-9 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,3 x 10-8 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7,9 x 10-8 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2,8 x 10-7 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre oplosbaarheid | 4.7 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 875.92 | ||
| pka | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | 3,45 ± 0,70 | Die meeste basiese temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare bindings | 18 | (1) ACD | |
| H Acceptors | 14 | (1) ACD | |
| H -donateurs | 1 | (1) ACD | |
| H Skenker/Acceptor Sum | 15 | (1) ACD | |
| logp | 9.317 ± 0.714 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 875.92 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
| Eiendom | Waarde | Toestandbron |
| Pooloppervlakte | 169 A2 | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
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