C44H49N5O7SI adenosine, n-benzoil-5′-o- [bis (4-methoxyphenyl) phenylmethyl] -2′- o-[(1,1-dimethylethyl) dimethylsilyl]-(9CI, ACI)
Sifat fisik utama | Nilai | Kondisi |
Berat molekul | 787.98 | - |
Kepadatan (diprediksi) | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
pKa (diprediksi) | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik
O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3O [Si] (C) (C) (C) (C) (C) (C) C = C = C3O [SI] (C) (C) (C) (C) (C) (C) (C) c = C = C3O [SI] (C) (C) (C) (C) (C) (C) (C) C = C = C3O [SI] (C) (C) (C) (C) (C)
Senyum isomer
C (OC [C@H] 1O [C@H] ([C@H] (O [SI] (C (C) (C) C) (C) C) [C @@ H] 1O) N2C = 3C (n = C2) = C (n C (= O) C4 = CC = CC = C4) n = CN3) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inci
Inchi = 1S/C44H49N5O7SI/C1-43 (2,3) 57 (6,7) 56-38-37 (50) 35 (55-42-42 (38) 49-28-47-36-39 (45-27-46-40 (36) 49) 48-36-39) (45-27-46-40 (36) 49) 48-36) (45-27-46 (36) 49) 49) 48) 48) 49) 48) 49) 48) 49) 48) 49) 49) 49) 49) 49) 49) 49) 49) 49) 49) 49) 49) 49) 49) 9)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,
45,46,48,51)/t35-, 37-, 38-, 42-/m1/s1
Kunci Inchi
Dazigopasnjpcj-gnecsjiwsa-n
2 nama lain untuk zat ini
N-Benzoyl-5′-o- [bis (4-methoxyphenyl) phenylmethyl] -2′-o-[(1,1-dimethylethyl) dimethylsilyl] adenosin (ACI); N6-Benzoyl-5′-o- (4,4′- dimethoxytrityl) -2′-o- (tert-butyldimethylsilyl) adenosine
Spektrum tersedia
1H nmr
Hetero NMR
Properti tersedia |
Biologis |
Kimia |
Kepadatan |
Lipinski |
Terkait struktur |
Biologis
Milik | Nilai | Kondisi | Sumber |
Faktor biokonsentrasi | 1,00 x 106 | 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 | 5.41 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kimia
Milik | Nilai | Kondisi | Sumber |
Koc | 2.01 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
Koc | 6.87 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
Koc | 9.08 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
Koc | 9.38 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
Koc | 9.39 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
Koc | 9.19 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
Koc | 7.53 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
Milik | Nilai | Kondisi | Sumber |
Koc | 2.73 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
Koc | 4.48 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
Koc | 1.31 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
logd | 9.62 | pH 1; Temp: 25 ° C. | (1) ACD |
logd | 10.15 | pH 2; Temp: 25 ° C. | (1) ACD |
logd | 10.27 | pH 3; Temp: 25 ° C. | (1) ACD |
logd | 10.29 | pH 4; Temp: 25 ° C. | (1) ACD |
logd | 10.29 | pH 5; Temp: 25 ° C. | (1) ACD |
logd | 10.28 | pH 6; Temp: 25 ° C. | (1) ACD |
logd | 10.19 | pH 7; Temp: 25 ° C. | (1) ACD |
logd | 9.75 | pH 8; Temp: 25 ° C. | (1) ACD |
logd | 8.97 | pH 9; Temp: 25 ° C. | (1) ACD |
logd | 8.43 | pH 10; Temp: 25 ° C. | (1) ACD |
logp | 10.291 ± 0,708 | Temp: 25 ° C. | (1) ACD |
Kelarutan intrinsik massa | 1.1 x 10-6 g/L | Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4,8 x 10-6 g/L | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1.4 x 10-6 g/L | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1.1 x 10-6 g/L | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1,0 x 10-6 g/L | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1,0 x 10-6 g/L | pH 5; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1,0 x 10-6 g/L | pH 6; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1,3 x 10-6 g/L | pH 7; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 3,5 x 10-6 g/L | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 2.2 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 7.6 x 10-5 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 1,3 x 10-6 g/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
Kelarutan intrinsik molar | 1,4 x 10-9 mol/L | Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 6.1 x 10-9 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1,8 x 10-9 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1,4 x 10-9 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1,3 x 10-9 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1,3 x 10-9 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
Milik | Nilai | Kondisi | Sumber |
Kelarutan molar | 1,3 x 10-9 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1,6 x 10-9 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 4,5 x 10-9 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 2,8 x 10-8 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 9.6 x 10-8 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 1,6 x 10-9 mol/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
Berat molekul | 787.98 | ||
PKA | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
PKA | 1,39 ± 0,10 | Paling Basa Temp: 25 ° C | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kepadatan
Milik | Nilai | Kondisi | Sumber |
Kepadatan | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
Volume molar | 639,5 ± 7,0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Lipinski
Milik | Nilai | Kondisi | Sumber |
Ikatan yang dapat diputar secara bebas | 14 | (1) ACD | |
H akseptor | 12 | (1) ACD | |
H donor | 2 | (1) ACD | |
H donor/jumlah akseptor | 14 | (1) ACD | |
logp | 10.291 ± 0,708 | Temp: 25 ° C. | (1) ACD |
Berat molekul | 787.98 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Terkait struktur
Milik | Nilai | Kondisi | Sumber |
Area Permukaan Kutub | 139 A2 | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1H nmr
13C NMR