![C48H54N7O8P adenosine, n-benzoyl-5 '-O- [bis (4-methoxyphenyl) phenylmethyl] -2'-O-metil-, 3 '-[2-cyanoethyl n, n-bis (1-methylethyl)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P adenosine, n-benzoyl-5 '-O- [bis (4-methoxyphenyl) phenylmethyl] -2'-o-metil-, 3 '-[2-cyanoethyl n, n-bis (1-methylethyl)](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P adenosine, n-benzoyl-5 '-O- [bis (4-methoxyphenyl) phenylmethyl] -2'-O-metil-, 3 '-[2-cyanoethyl n, n-bis (1-methylethyl)
Nombor pendaftaran CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 887.96 | - |
| PKA (diramalkan) | 7.87 ± 0.43 | Tempatan yang paling berasid: 25 ° C |
Senyuman kanonik
N#CCCOP (OC1C (OC (N2C = NC = 3C (= NC = NC32) NC (= O) C = 4C = CC = CC4) C1OC) COC (C = 5C = CC = CC5)
Tersenyum isomerik
C (OC [c @@ h] 1 [c @@ h] (op (n (c) c) c (c) c) occc#n) [c @@ h] (oc) [c @@ h] (o1) n2c = 3c (n = c2) C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inchi
Inchi = 1s/c48h54n7o8p/c1-32 (2) 55 (33 (3) 4) 64 (61-28-14-27-49) 63-42-40 (62-47 (43 (42) 6) 34-15-11-11-16-34) 29-60-48 (35-17-12-9-18-18-35-23-38-380-20-300-300-30-300-3000 2-43,47H, 14,28-29h2,1-7H3, (H, 50,51,53,56)/T40-, 42-, 43-, 47-, 64?/M1/S1
Kunci Inchi
Azcgotuyepxhmj-psvhyzmasa-n
2 nama lain untuk bahan ini
Adenosin,N-benzoyl -5 ' -O-[bis (4-methoxyphenyl) phenylmethyl] -2 '-O-methyl-, 3 '-[2-cyanoethyl bis (1-methylethyl) phosphoramidite] (9CI); 5 ' -O-(4,4 '-dimethoxytrityl) -n6-benzoyl-2'-O-methyladenosine 3 ' -(2 -cyanoetilN,N-diisopropylphosphoramidite)
Spektrum tersedia
13 C NMR
Hetero NMR
Massa
Hartanah tersedia
Biologi
Kimia
Lipinski
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 4050 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.08 x 105 | 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 | 2.10 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 60800 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Keadaan | Sumber |
| KOC | 1830 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 48700 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 4.91 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 1.52 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 1.90 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 1.91 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1.57 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| KOC | 5.78 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 95000 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 27500 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.01 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 7.43 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 8.44 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 8.93 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 9.02 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 9.02 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 8.94 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.51 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 7.72 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 7.18 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 9.038 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 1.4 x 10-5 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.014 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 5.3 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 5.3 x 10-5 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.7 x 10-5 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.3 x 10-5 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.3 x 10-5 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.7 x 10-5 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.5 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.8 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 9.8 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.7 x 10-5 g/l | Air yang tidak disengajakan pH 6.99; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 1.6 x 10-8 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.6 x 10-5 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.0 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.0 x 10-8 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.9 x 10-8 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.5 x 10-8 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan molar | 1.5 x 10-8 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.9 x 10-8 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 5.1 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 3.1 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-6 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.9 x 10-8 mol/l | Air yang tidak disengajakan pH 6.99; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 887.96 | ||
| PKA | 7.87 ± 0.43 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
| PKA | 3.45 ± 0.70 | Tempatan paling asas: 25 ° C | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Keadaan | Sumber |
| Ikatan bebas berputar | 19 | (1) ACD | |
| H penerima | 15 | (1) ACD | |
| H penderma | 1 | (1) ACD | |
| H penderma/penerima jumlah | 16 | (1) ACD | |
| logp | 9.038 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 887.96 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber keadaan |
| Kawasan permukaan kutub | 178 a2 | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1 h nmr
13 C NMR
| Kod | Penyata bahaya | Sumber |
| H335 | Boleh menyebabkan kerengsaan pernafasan | Pakar yang dikendalikan |
| Kod | Penyata bahaya | Sumber |
| H331 | Toksik jika dihirup | Pakar yang dikendalikan |
| H319 | Menyebabkan kerengsaan mata yang serius | Pakar yang dikendalikan |
| H315 | Menyebabkan kerengsaan kulit | Pakar yang dikendalikan |
| H311 | Toksik bersentuhan dengan kulit | Pakar yang dikendalikan |
| H301+H311+H331 | Toksik jika ditelan, bersentuhan dengan kulit atau disedut | Pakar yang dikendalikan |
| H301 | Toksik jika ditelan | Pakar yang dikendalikan |
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