![C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-metoxyphenyl)fenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-metoxyphenyl)fenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) ) fosforamidit] (ACI) Gambar Unggulan](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine.png)
C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-metoxyphenyl)fenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)
Nomer Registry CAS
251647-53-7
H302
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 932.01 | - |
| pKa (Prediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES kanonik
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OCCOC)COC(C=5C=CC=CC5)(C6=CC=C (OC)C=C6)C7=CC=C(OC) C=C7)N(C(C)C)C(C)C
Isomerik SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[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
IngChI
IngChI= 1S/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9- 13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43 -46(52-32-53-47(43)56)55-48(58)36-15-10-8-11-16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1 /s1
Kunci Inchi
VPBYBQBHLYRLHG-HDMAWCRFSA-N
16 Jeneng Liyane kanggo Zat iki
Adenosin,N-benzoil-5′-O- [bis(4-metoksifenil)fenilmetil]-2′-O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl bis(1-methylethyl)
fosforamidit] (9CI); 16: PN: US20030211606 PAGE: 19 pratelan urutan; 16: PN: US20030212017 PAGE: 20 pratelan urutan; 17: PN: US20040005569 PAGE: 22 pratelan urutan; 19: PN: US20040006030 PAGE: 23 pratelan urutan; 19: PN: US20040014047
PAGE: 21 pratelan urutan; 19: PN: US20040014049 PAGE: 21 pratelan urutan; 20: PN: US20040005570 PAGE: 20 ngaku
urutan; 20: PN: US20040014048 PAGE: 21 pratelan urutan; 20: PN: US20040014050 PAGE: 20 pratelan urutan; 21: PN: U
S20040005565 PAGE: 17- 22 pratelan urutan; 21: PN: US20040014051 PAGE: 23 pratelan urutan; 22: PN: US20040014699 PAGE: 20 pratelan urutan; 23: PN: US20040006029 PAGE: 23 pratelan urutan; 23: PN: WO03106645 PAGE: 73 pratelan urutan; 94: P N: US20040005707 PAGE: 20 urutan sing diklaim
Spectra kasedhiya
1 H NMR
13 C NMR
Hetero NMR
Properti kasedhiya
biologi
Kimia
Lipinski
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 2680 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 71500 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 7.21 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 8,48 x 105 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,39 x 105 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 40300 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Koc | 1360 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 36300 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 3,66 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1,13 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Koc | 1,42 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1,42 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1.17 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 4.30 x 105 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 70800 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 20500 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 5.77 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 7.20 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 8.20 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 8.69 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 8.79 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 8.79 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 8.71 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 8.27 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 7.49 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 6.95 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 8,803±0,766 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 5,4 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,051 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,9 x 10-3 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,9 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 6,0 x 10-5 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,8 x 10-5 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,8 x 10-5 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,8 x 10-5 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,6 x 10-4 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 9,3 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,6 x 10-3 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,7 x 10-5 g/L | Banyu Unbuffered pH 6,97; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 5,8 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,5 x 10-5 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,0 x 10-6 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 2,0 x 10-7 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,4 x 10-8 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,1 x 10-8 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,1 x 10-8 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,2 x 10-8 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-7 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,0 x 10-6 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,9 x 10-6 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,1 x 10-8 mol/L | Banyu Unbuffered pH 6,97; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 932.01 | ||
| 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) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 22 | (1) ACD | |
| H. Akseptor | 16 | (1) ACD | |
| H. Donor | 1 | (1) ACD | |
| H Jumlah Donor / Akseptor | 17 | (1) ACD | |
| logP | 8,803±0,766 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 932.01 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Sumber Kondisi |
| Area lumahing kutub | 187 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1 H NMR
13 C NMR
| Sumber Pernyataan Bahaya Kode | |
| H302 Mbebayani yen ditelan | Klasifikasi & Labeling Badan Kimia Eropa (ECHA). Inventaris - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Badan Kimia Eropa (ECHA) Inventaris Klasifikasi & Label - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
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