C53H66N7O8PSI CAS NO.: 104992-55-4 Adenosine, N-Benzoil-5 ′ -O- [BIS (4-Methoxyphenyl) phenylmethyl] -2 ′-O- [(1,1-dimethylethyl) dimethylsilyl]-, 3-o- [2-dimethylethyl) dimetilsilsil]-, 3,1 ′-′-1,1-dimethylethyl) dimethylsilyl]-, [2-dimethylethyl) [2-dimethylsilyl]-(2-dimethylethyl) [2-dimethylsilyl]-[2-dimethylethyl) dimethylsilyl]-[2-dimethylethyl) dimetil]-[2-dimethylethyl) methylethyl) fosforamidit] (ACI)
Nomor Registri CAS
104992-55-4
Sifat fisik utama | Nilai | Kondisi |
Berat molekul | 988.19 | - |
pKa (diprediksi) | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik
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 = C6) CC = C (OC) C = C7) N (C (C) C) C (C) C.
Senyum isomer
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) (c4) (o1) n2c = 3c (n = c2) N = CN3) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inci
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 )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)38-19-14-12-15-20-38/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
Kunci Inchi
Ffxhncnhasxct-rfmfgjhusa-n
1 nama lain untuk zat ini
Adenosine,N-benzoyl -5 ′ -O-[BIS (4-methoxyphenyl) phenylmethyl] -2 ′-O- [(1,1-dimethylethyl) dimethylsilyl]-, 3 ′- [2-cyanoethyl bis (1- methylethyl) fosforamidit] (9ci)
Spektrum tersedia
Massa
Properti tersedia
Biologis
Kimia
Lipinski
Terkait struktur
Milik | Nilai | Kondisi | Sumber |
Faktor biokonsentrasi | 5.50 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 9; Temp: 25 ° C. | (1) ACD |
Faktor biokonsentrasi | 1,00 x 106 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Milik | Nilai | Kondisi | Sumber |
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 |
Milik | Nilai | Kondisi | Sumber |
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 |
Kelarutan intrinsik massa | 1.2 x 10-5 g/L | Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 3,5 x 10-3 g/L | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1.1 x 10-4 g/L | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 9.9 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 3.4 x 10-6 g/L | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 2,7 x 10-6 g/L | pH 5; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 2,7 x 10-6 g/L | pH 6; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 3.2 x 10-6 g/L | pH 7; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 8,9 x 10-6 g/L | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 6.3 x 10-5 g/L | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.2 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 3.2 x 10-6 g/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
Kelarutan intrinsik molar | 1,2 x 10-8 mol/L | Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 3,5 x 10-6 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1.1 x 10-7 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1,0 x 10-8 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 3.4 x 10-9 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 2,7 x 10-9 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 2,7 x 10-9 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 3.2 x 10-9 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
Milik | Nilai | Kondisi | Sumber |
Kelarutan molar | 9.0 x 10-9 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 6.4 x 10-8 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 4.2 x 10-7 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 3.2 x 10-9 mol/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
Berat molekul | 988.19 | ||
PKA | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
PKA | 3,45 ± 0,70 | Paling Basa Temp: 25 ° C | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Milik | Nilai | Kondisi | Sumber |
Ikatan yang dapat diputar secara bebas | 21 | (1) ACD | |
H akseptor | 15 | (1) ACD | |
H donor | 1 | (1) ACD | |
H donor/jumlah akseptor | 16 | (1) ACD | |
logp | 11.845 ± 0,715 | Temp: 25 ° C. | (1) ACD |
Berat molekul | 988.19 |
Milik | Nilai | Sumber Kondisi |
Area Permukaan Kutub | 178 A2 | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1 h nmr
13 C NMR