![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-metil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](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)phosphor amidite] (ACI) Imej Pilihan](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-metil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
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 | Suhu Paling Berasid: 25 °C |
SENYUM Canonical
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C (OC)C=C6)C7=CC=C(OC)C=C7 )N(C(C)C)C(C)C
SENYUMAN Isomerik
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@ H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC= 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)59-7)54- 31-52-41-44(50-30-51-45(41)54)53-46(5) 6)34-15-10-8-11-16-34)29-60-48(35-17-12-9-13-18-35,36-19-23-38 (57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8-13,15-26,30-33,40,4 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-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-metil-, 3′ - [2-sianoetil bis(1-metiletil)fosforamidit] (9CI); 5′-O-(4,4′ -dimethoxytrityl)-N6-benzoyl-2′ -O-methyladenosine 3′ - (2-cyanoethylN,N-diisopropilfosforamidit)
Spectra tersedia
13 C NMR
Hetero NMR
Mass
Hartanah tersedia
Biologi
kimia
Lipinski
Berkaitan Struktur
| Harta benda | Nilai | keadaan | Sumber |
| Faktor Biopekatan | 4050 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.08 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.00 x 106 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.00 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.00 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.00 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.00 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.00 x 106 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 2.10 x 105 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 60800 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | Nilai | keadaan | Sumber |
| Koc | 1830 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 4.91 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1.52 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 1.90 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1.91 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1.57 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Koc | 5.78 x 105 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 95000 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 7.43 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 8.44 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 8.93 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 8.94 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 8.51 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 7.72 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 9.038±0.723 | Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Jisim | 1.4 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.014 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-5 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.7 x 10-5 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.3 x 10-5 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.3 x 10-5 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.7 x 10-5 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 4.5 x 10-5 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 2.8 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 9.8 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.7 x 10-5 g/L | Air Tidak Penampan pH 6.99; Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Molar | 1.6 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.6 x 10-5 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 6.0 x 10-7 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 6.0 x 10-8 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.9 x 10-8 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.5 x 10-8 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Keterlarutan Molar | 1.5 x 10-8 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.9 x 10-8 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 5.1 x 10-8 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 3.1 x 10-7 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.1 x 10-6 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.9 x 10-8 mol/L | Air Tidak Penampan pH 6.99; Suhu: 25 °C | (1) ACD |
| Berat Molekul | 887.96 | ||
| pKa | 7.87±0.43 | Suhu Paling Berasid: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Suhu Paling Asas: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | Nilai | keadaan | Sumber |
| Bon Boleh Putar Bebas | 19 | (1) ACD | |
| H Penerima | 15 | (1) ACD | |
| H Penderma | 1 | (1) ACD | |
| H Jumlah Penderma/Penerima | 16 | (1) ACD | |
| logP | 9.038±0.723 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 887.96 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | 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)
Spectra tersedia
1 H NMR
13 C NMR
| Kod | Kenyataan Bahaya | Sumber |
| H335 | Boleh menyebabkan kerengsaan pernafasan | Diurus Pakar |
| Kod | Kenyataan Bahaya | Sumber |
| H331 | Toksik jika terhidu | Diurus Pakar |
| H319 | Menyebabkan kerengsaan mata yang serius | Diurus Pakar |
| H315 | Menyebabkan kerengsaan kulit | Diurus Pakar |
| H311 | Toksik jika bersentuhan dengan kulit | Diurus Pakar |
| H301+H311+H331 | Toksik jika tertelan, bersentuhan dengan kulit atau terhidu | Diurus Pakar |
| H301 | Toksik jika tertelan | Diurus Pakar |
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