C53H66N7O8PSI CAS NR.: 104992-55-4 Adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-O- [(1,1-dimethylethyl) DimethylsilyL]-, 3 ′-[2-CYLYETHYL N, N-BIS (1- methylethyl) fosforamidiet] (ACI)
CAS -registernummer
104992-55-4
Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
Molecuulgewicht | 988.19 | - |
PKA (voorspeld) | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
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
Isomere glimlach
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@@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 (39-21-16-17-22-39,40-23-27-42 (62-8) 28-24-40 ) 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) 38-19-12-15-20-20-20-20-20- 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 andere naam voor deze stof
Adenosine,N-benzoyl -5 ′ -O-[bis (4-methoxyfenyl) fenylmethyl] -2 ′-O- [(1,1-dimethylethyl) dimethylsilyl]-, 3 ′- [2-cyanoethyl bis (1- methylethyl) fosforamidiet] (9ci)
Spectra beschikbaar
Massa
Eigenschappen beschikbaar
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
Eigendom | Waarde | Voorwaarde | Bron |
Bioconcentratiefactor | 5.50 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 2; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 9; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1,00 x 106 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Eigendom | Waarde | Voorwaarde | 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 |
Eigendom | Waarde | Voorwaarde | 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 |
Massale intrinsieke oplosbaarheid | 1.2 x 10-5 g/l | Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.5 x 10-3 g/l | pH 1; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 1.1 x 10-4 g/l | pH 2; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 9,9 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3,4 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 2.7 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 2.7 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.2 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 8.9 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 6.3 x 10-5 g/l | pH 9; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 4.2 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.2 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
Molaire intrinsieke oplosbaarheid | 1.2 x 10-8 mol/l | Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 3,5 x 10-6 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 1.1 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 1,0 x 10-8 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 3,4 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 2.7 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 2.7 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 3.2 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
Eigendom | Waarde | Voorwaarde | Bron |
Molaire oplosbaarheid | 9,0 x 10-9 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 6,4 x 10-8 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 4.2 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 3.2 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
Molecuulgewicht | 988.19 | ||
pka | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C | (1) ACD |
pka | 3,45 ± 0,70 | Meest basistemperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Eigendom | Waarde | Voorwaarde | Bron |
Vrij roteerbare bindingen | 21 | (1) ACD | |
H ACCEPTORS | 15 | (1) ACD | |
H Donoren | 1 | (1) ACD | |
H Donor/Acceptor -som | 16 | (1) ACD | |
logp | 11.845 ± 0,715 | Temp: 25 ° C | (1) ACD |
Molecuulgewicht | 988.19 |
Eigendom | Waarde | Conditiebron |
Pooloppervlak | 178 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1 H NMR
13 c nmr