![C48H54N7O8P Adenosin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – O-metil-, 3′ – [2-sianoetil N,N-bis(1-metiletil)fosfor tengahit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – O-metil-, 3′ – [2-sianoetil N,N-bis(1-metiletil)fosfor tengahit] (ACI) Gambar Unggulan](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P Adenosin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – O-metil-, 3′ – [2-sianoetil N,N-bis(1-metiletil)fosfor tengahit] (ACI)
Nomor Registri CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Sifat Fisik Utama | Nilai | Kondisi |
| Berat molekul | 887.96 | - |
| pKa (Diprediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SENYUM Kanonik
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
SENYUM Isomer
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
Di ChI
InciChi= 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/jam8 -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 Zat ini
Adenosin,N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O-metil-, 3′ - [2-sianoetil bis(1-metiletil)fosforamidit] (9CI);5′ -O-(4,4′ -dimetoksitritil)-N6-benzoil-2′ -O-metiladenosin 3′ - (2-sianoetilN,N-diisopropilfosforamidit)
Spektrum tersedia
13 C NMR
hetero NMR
Massa
Properti tersedia
Biologis
Bahan kimia
Lipinski
Terkait Struktur
| Properti | Nilai | Kondisi | Sumber |
| Faktor Biokonsentrasi | 4050 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,08x105 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00x106 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00x106 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00x106 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00x106 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00x106 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00x106 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2,10x105 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 60800 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Kondisi | Sumber |
| Koc | 1830 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 48700 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 4,91x105 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 1,52x106 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 1,90x106 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 1,91x106 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 1,57x106 | pH 7;Suhu: 25 °C | (1) ACD |
| Properti | Nilai | Kondisi | Sumber |
| Koc | 5,78x105 | 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 |
| Kelarutan Intrinsik Massa | 1,4 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,014 gram/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,3 x 10-4 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 5,3 x 10-5 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 1,7x10-5g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 1,3 x 10-5 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 1,3 x 10-5 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 1,7x10-5g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 4,5 x 10-5 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 2,8 x 10-4 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 9,8 x 10-4 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 1,7x10-5g/L | Air Tanpa Buffer pH 6,99;Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,6 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,6 x 10-5 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,0 x 10-7 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,0 x 10-8 mol/L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,9 x 10-8 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,5 x 10-8 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
| Properti | Nilai | Kondisi | Sumber |
| Kelarutan Molar | 1,5 x 10-8 mol/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,9 x 10-8 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 5,1 x 10-8 mol/L | pH 8;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 3,1 x 10-7 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,1 x 10-6 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,9 x 10-8 mol/L | Air Tanpa Buffer pH 6,99;Suhu: 25 °C | (1) ACD |
| Berat molekul | 887.96 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Kondisi | Sumber |
| Obligasi yang Dapat Diputar Secara Bebas | 19 | (1) ACD | |
| H Akseptor | 15 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Jumlah Donor/Akseptor | 16 | (1) ACD | |
| logP | 9,038±0,723 | Suhu: 25 °C | (1) ACD |
| Berat molekul | 887.96 |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Sumber Kondisi |
| Luas Permukaan Kutub | 178A2 | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1 jam NMR
13 C NMR
| Kode | Pernyataan Bahaya | Sumber |
| H335 | Dapat menyebabkan iritasi pernafasan | Dikurasi Ahli |
| Kode | Pernyataan Bahaya | Sumber |
| H331 | Beracun jika terhirup | Dikurasi Ahli |
| H319 | Menyebabkan iritasi mata yang serius | Dikurasi Ahli |
| H315 | Menyebabkan iritasi kulit | Dikurasi Ahli |
| H311 | Beracun jika kena kulit | Dikurasi Ahli |
| H301+H311+H331 | Beracun jika tertelan, terkena kulit atau terhirup | Dikurasi Ahli |
| H301 | Beracun jika tertelan | Dikurasi Ahli |
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