![C39H37N5O7 Adenosine, N-Benzoyl-5'-O- [bis (4-methoxyphenyl) phenylmethyl] -2'- O-metil- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-Benzoyl-5'-O- [bis (4-methoxyphenyl) phenylmethyl] -2'- O-metil- (9ci, aci)](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-Benzoyl-5'-O- [bis (4-methoxyphenyl) phenylmethyl] -2'- O-metil- (9CI, ACI)
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 687.74 | - |
| Ketumpatan (diramalkan) | 1.32 ± 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] (OC) [C @@ H] 1O) N2C = 3C (N = C2) = C (NC (= O) C4 = CC = CC = C4)
Inchi
Inchi = 1S/C39H37N5O7/C1-47-29-18-14-27 (15-19-29) 39 (26-12-8-5-9-13-26,28-16-20-30 (48-2) 21-17-28) 31) 44-24-42-32-35 (40-23-41-36 (32) 44) 43-37 (46) 25-10-6-4-7-11-25/ H4-21,23-24,31,33-34,38,45h, 22H2,1-3H3, (H, 40,41,43,46)/T31-, 33-
34-, 38-/m1/s1
Kunci Inchi
Sarhdaqoznkzcc-cjegosrcsa-n
1 nama lain untuk bahan ini
N-benzoyl-5'-o- [bis (4-methoxyphenyl) phenylmethyl] -2'-o-methyladenosine (ACI)
Spektrum tersedia
1H NMR
13C NMR
Massa
Hartanah tersedia
Biologi
Kimia
Ketumpatan
Lipinski
Struktur berkaitan
Biologi
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 47800 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.63 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.16 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.23 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.23 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.18 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.79 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 64900 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 10600 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 3110 | 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 | 50200 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 1.71 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 2.26 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 2.34 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 2.34 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 2.29 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1.88 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| KOC | 68000 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 11200 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 3260 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.67 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 7.21 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.34 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 7.34 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 7.25 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.80 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 6.02 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 5.49 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 7.344 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 2.7 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.2 x 10-5 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 3.7 x 10-6 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.8 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.8 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.8 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.8 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 3.4 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 9.6 x 10-6 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 5.7 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.9 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 3.4 x 10-6 g/l | Air yang tidak disengajakan pH 7.00; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 3.9 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.8 x 10-8 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 5.4 x 10-9 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.1 x 10-9 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.0 x 10-9 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.0 x 10-9 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan molar | 4.0 x 10-9 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.9 x 10-9 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.4 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 8.3 x 10-8 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.8 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.9 x 10-9 mol/l | Air yang tidak disengajakan pH 7.00; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 687.74 | ||
| 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 | 1.32 ± 0.1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Jumlah molar | 518.5 ± 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 | 12 | (1) ACD | |
| H penerima | 12 | (1) ACD | |
| H penderma | 2 | (1) ACD | |
| H penderma/penerima jumlah | 14 | (1) ACD | |
| logp | 7.344 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 687.74 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Kawasan permukaan kutub | 139 A2 | (1) ACD | |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
Spektrum tersedia
13C NMR
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