C53H66N7O8PSi CAS NO.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1- metyletyl) fosforamidit] (ACI)
Cas registernummer
104992-55-4
Viktiga fysiska egenskaper | Värde | Skick |
Molekylvikt | 988.19 | - |
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)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
Isomer leenden
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
Tum
Inchi = 1S/C53H66N7O8PSI/C1-36 (2) 60 (37 (3) 4) 69 (65-32-18-31-54) 67-46-44 (33-64-53 (39-21-16-13-22-39,40-23-442 ) 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) 38-19-19-19-12-20-20-20-38 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 -nyckel
FfxHncnnhasxcct-rfmfgjhusa-n
1 annat namn för detta ämne
Adenosin,N-Benzoyl -5 ′ -O-[Bis (4-metoxifenyl) fenylmetyl] -2 ′-O- [(1,1-dimetyletyl) dimetylsilyl]-, 3 '- [2-cyanoetylbis (1-metyletyl) fosforamidit] (9CI)
Spektra tillgängligt
Massa
Egenskaper tillgängliga
Biologisk
Kemisk
Lipinski
Strukturrelaterad
Egendom | Värde | Skick | Källa |
Biokoncentrationsfaktor | 5,50 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
Biokoncentrationsfaktor | 1,00 x 106 | 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 | 1,00 x 106 | pH 9; Temp: 25 ° C | (1) ACD |
Biokoncentrationsfaktor | 1,00 x 106 | 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 | 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 |
Egendom | Värde | Skick | Källa |
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 |
inloggning | 11.845 ± 0,715 | Temp: 25 ° C | (1) ACD |
Massa inneboende löslighet | 1,2 x 10-5 g/l | Temp: 25 ° C | (1) ACD |
Masslöslighet | 3,5 x 10-3 g/l | pH 1; Temp: 25 ° C | (1) ACD |
Masslöslighet | 1,1 x 10-4 g/l | ph 2; Temp: 25 ° C | (1) ACD |
Masslöslighet | 9,9 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
Masslöslighet | 3,4 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
Masslöslighet | 2,7 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
Masslöslighet | 2,7 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
Masslöslighet | 3,2 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
Masslöslighet | 8,9 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
Masslöslighet | 6.3 x 10-5 g/l | pH 9; Temp: 25 ° C | (1) ACD |
Masslöslighet | 4,2 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
Masslöslighet | 3,2 x 10-6 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
Molar inre löslighet | 1,2 x 10-8 mol/l | Temp: 25 ° C | (1) ACD |
Mollöslighet | 3,5 x 10-6 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
Mollöslighet | 1,1 x 10-7 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
Mollöslighet | 1,0 x 10-8 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
Mollöslighet | 3,4 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
Mollöslighet | 2,7 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
Mollöslighet | 2,7 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
Mollöslighet | 3,2 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
Egendom | Värde | Skick | Källa |
Mollöslighet | 9,0 x 10-9 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
Mollöslighet | 6.4 x 10-8 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
Mollöslighet | 4,2 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
Mollöslighet | 3,2 x 10-9 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
Molekylvikt | 988.19 | ||
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 | 21 | (1) ACD | |
H acceptorer | 15 | (1) ACD | |
H givare | 1 | (1) ACD | |
H givare/acceptor summa | 16 | (1) ACD | |
inloggning | 11.845 ± 0,715 | Temp: 25 ° C | (1) ACD |
Molekylvikt | 988.19 |
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)
Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1 H NMR
13 C NMR