![C41H41N5O8 Adenosine, N-Benzoyl-5'-O- [bis (4-methoxyphenyl) phenylmethyl] -2'- O- (2-methoxyethyl)-(9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosine, N-Benzoyl-5'-O- [bis (4-methoxyphenyl) phenylmethyl] -2'- O- (2-methoxyethyl)-(9ci, aci)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosine, N-Benzoyl-5'-O- [bis (4-methoxyphenyl) phenylmethyl] -2'- O- (2-methoxyethyl)-(9CI, ACI)
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 731.79 | - |
| Titik lebur (eksperimen) | 119-121 ° C. | - |
| Ketumpatan (diramalkan) | 1.31 ± 0.1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| PKA (diramalkan) | 7.87 ± 0.43 | Tempatan yang paling berasid: 25 ° C |
Smiles Canonical O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6)
Tersenyum isomerik
C (OC [C@H] 1O [C@H] ([C@H] (OCCOC) [C @@ H] 1O) N2C = 3C (N = C2) = C (NC (= O) C4 = CC = CC = C4) N = CN3)
= C6) c7 = cc = cc = c7
Inchi
InCHI = 1S/1S/C41H41N5O8/C1-49-49-22-52-36-33 (54-40 (36) 41 (28-12-8h (H, 42,43,45,48)/T33-, 35-, 36-, 40-/m1/s1
Kunci Inchi
KEVMXGNDTKPSMC-MUMPVVASA-N
16 nama lain untuk bahan ini
N-benzoyl-5'-o- [bis (4-methoxyphenyl) phenylmethyl] -2'-o- (2-methoxyethyl) adenosine (ACI); 17: PN: US20030211606 Page: 19 urutan yang dituntut; 18: PN: US20040005569 Page: 22 urutan yang dituntut; 20: PN: US20040006030 Page: 23 urutan yang dituntut; 20: PN: US20040014047 Page: 21 urutan yang dituntut; 20: PN: US20040014049 Page: 21 urutan yang dituntut; 21: PN: US20040005570 PAG
E: 20 mendakwa urutan; 21: PN: US20040014048 Page: 21 urutan yang dituntut; 21: PN: US20040014050 Page: 20 urutan yang dituntut; 22: PN: US20040005565 Page: 17-22 urutan yang dituntut; 22: PN: US20040014051 Page: 23 urutan yang dituntut; 23: PN: US20040 014699 Page: 20 urutan yang dituntut; 24: PN: US20040006029 Page: 23 urutan yang dituntut; 24: PN: WO03106645 Page: 73 urutan yang dituntut; 5'-dimethoxytrityl-2'-o- (2-methoxyethyl) -n6-benzoyl adenosine; 95: PN: US20040005707 Page: 20 urutan yang dituntut
| Hartanah tersedia |
| Haba |
Haba
| Harta | Nilai | Keadaan | Sumber |
| Titik lebur | 119-121 ° C. | (1) Cas | |
(1) Penjarla, Srishylam; Nukleosida, nukleotida & asid nukleik, (2018), 37 (4), 232-247, Caplus
Spektrum tersedia
1H NMR
13C NMR
| Hartanah tersedia |
| Biologi |
| Kimia |
| Ketumpatan |
| Lipinski |
| Struktur berkaitan |
Biologi
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 31700 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.08 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.43 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.48 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.48 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.45 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.19 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 43000 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 7050 | pH 9; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 2060 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Keadaan | Sumber |
| KOC | 37400 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 1.28 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 1.69 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 1.74 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 1.74 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 1.71 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1.40 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| KOC | 50700 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 8320 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 2430 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.44 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 6.97 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.09 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.11 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 7.11 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 7.10 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 7.01 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.57 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 5.78 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 5.25 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 7.109 ± 0.766 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 5.6 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.6 x 10-5 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 7.3 x 10-6 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 5.8 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 5.6 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 5.6 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 5.7 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 7.0 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan Massa | 1.9 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.2 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.0 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 7.0 x 10-6 g/l | Air yang tidak disengajakan pH 7.00; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 7.6 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 3.6 x 10-8 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.0 x 10-8 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.9 x 10-9 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.7 x 10-9 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.7 x 10-9 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.8 x 10-9 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 9.6 x 10-9 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.6 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.6 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 5.5 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 9.5 x 10-9 mol/l | Air yang tidak disengajakan pH 7.00; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 731.79 | ||
| PKA | 7.87 ± 0.43 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
| PKA | 1.39 ± 0.10 | Tempatan paling asas: 25 ° C | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta | Nilai | Keadaan | Sumber |
| Ketumpatan | 1.31 ± 0.1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Jumlah molar | 556.9 ± 7.0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Keadaan | Sumber |
| Ikatan bebas berputar | 15 | (1) ACD | |
| H penerima | 13 | (1) ACD | |
| H penderma | 2 | (1) ACD | |
| H penderma/penerima jumlah | 15 | (1) ACD | |
| Harta | Nilai | Keadaan | Sumber |
| logp | 7.109 ± 0.766 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 731.79 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Kawasan permukaan kutub | 148 A2 | (1) ACD | |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
13C NMR
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