C53H66N7O8PSI CAS: 104992-55-4 Adenosine, N-Benzoyl-5 ′ -O- [Bis (4-methoxyphenyl) fenylmethyl] -2 ′-O- [(1,1-dimetyletyl) dimethylsilyl]-, 3 ′-[2-Cyanoetetyl N, N-Bis (1- metieletiel) fosforamidiet] (ACI)
CAS -registernommer
104992-55-4
Belangrike fisiese eienskappe | Waarde | Toestand |
Molekulêre gewig | 988.19 | - |
PKA (voorspel) | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte
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 = C. Cc = c (oc) c = c7) n (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] (o [si] (c (c) (c) c) (c) c) c) [c @@ h] (o1) n2c = 3c (n = c2) = c (nc (= o) c4 = cc = cc = cc = cc = c (c4) N = cn3) (c5 = cc = c (oc) c = c5) (c6 = cc = c (oc) c = c6) c7 = cc = cc = c7
Duim
INCHI = 1S/C53H66N7O8PSI/C1-36 (2) 60 (37 (3) 4) 69 (65-32-18-31-54) 67-46-44 (33-64-53 (39-21-16-13-17-22-39,40-23-27-42 (62-8) 28-24-40-23-27-42 (62-8) 28-24-400-27-27-42 (62-8) ) 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) 38-19-14-14-14-12-15-15-15-12-15-15-20-38/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 -sleutel
Ffxhncnnhasxct-rfmfgjhusa-n
1 Ander naam vir hierdie stof
Adenosine,N-benzoyl -5 ′ -O-[bis (4-metoksifeniel) fenielmetiel] -2 ′-O- [(1,1-dimetieletiel) dimetielsilyl]-, 3 ′- [2-cyanoethyl bis (1- metieletiel) fosforamidiet] (9ci)
Spektra beskikbaar
Massa
Eiendom beskikbaar
Biologies
Chemies
Lipinski
Struktuurverwant
Eiendom | Waarde | Toestand | Bron |
Biokonsentrasiefaktor | 5,50 x 105 | Ph 1; Temp: 25 ° C | (1) ACD |
Biokonsentrasiefaktor | 1,00 x 106 | 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 | 1,00 x 106 | Ph 9; Temp: 25 ° C | (1) ACD |
Biokonsentrasiefaktor | 1,00 x 106 | 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 | 61500 | Ph 1; Temp: 25 ° C | (1) ACD |
KOC | 1,64 x 106 | Ph 2; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 107 | Ph 3; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 107 | Ph 4; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 107 | Ph 5; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 107 | Ph 6; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 107 | Ph 7; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 107 | Ph 8; Temp: 25 ° C | (1) ACD |
KOC | 3,20 x 106 | Ph 9; Temp: 25 ° C | (1) ACD |
Eiendom | Waarde | Toestand | Bron |
KOC | 9.24 x 105 | Ph 10; Temp: 25 ° C | (1) ACD |
logd | 8.81 | Ph 1; Temp: 25 ° C | (1) ACD |
logd | 10.24 | Ph 2; Temp: 25 ° C | (1) ACD |
logd | 11.24 | Ph 3; Temp: 25 ° C | (1) ACD |
logd | 11.73 | Ph 4; Temp: 25 ° C | (1) ACD |
logd | 11.83 | Ph 5; Temp: 25 ° C | (1) ACD |
logd | 11.83 | Ph 6; Temp: 25 ° C | (1) ACD |
logd | 11.75 | Ph 7; Temp: 25 ° C | (1) ACD |
logd | 11.31 | Ph 8; Temp: 25 ° C | (1) ACD |
logd | 10.53 | Ph 9; Temp: 25 ° C | (1) ACD |
logd | 9.99 | Ph 10; Temp: 25 ° C | (1) ACD |
logp | 11.845 ± 0.715 | Temp: 25 ° C | (1) ACD |
Massa intrinsieke oplosbaarheid | 1,2 x 10-5 g/l | Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 3,5 x 10-3 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 1,1 x 10-4 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 9,9 x 10-6 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 3,4 x 10-6 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 2,7 x 10-6 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 2,7 x 10-6 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 3,2 x 10-6 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 8,9 x 10-6 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 6,3 x 10-5 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 4.2 x 10-4 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
Massa -oplosbaarheid | 3,2 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
Molêre intrinsieke oplosbaarheid | 1,2 x 10-8 mol/l | Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 3,5 x 10-6 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1,1 x 10-7 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 1.0 x 10-8 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 3,4 x 10-9 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 2,7 x 10-9 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 2,7 x 10-9 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 3,2 x 10-9 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
Eiendom | Waarde | Toestand | Bron |
Molêre oplosbaarheid | 9,0 x 10-9 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 6,4 x 10-8 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 4.2 x 10-7 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
Molêre oplosbaarheid | 3,2 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
Molekulêre gewig | 988.19 | ||
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 | 21 | (1) ACD | |
H Acceptors | 15 | (1) ACD | |
H -donateurs | 1 | (1) ACD | |
H Skenker/Acceptor Sum | 16 | (1) ACD | |
logp | 11.845 ± 0.715 | Temp: 25 ° C | (1) ACD |
Molekulêre gewig | 988.19 |
Eiendom | Waarde | Toestandbron |
Pooloppervlakte | 178 A2 | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Gevorderde chemie-ontwikkeling (ACD/LABS) sagteware v11.02 (© 1994-2023 ACD/LABS)
Spektra beskikbaar
1 H NMR
13 C NMR