![C41H41N5O8 Adenosin, N-benzoil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′- O-(2-metoksietil)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosin, N-benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI) Gambar Unggulan](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosin, N-benzoil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′- O-(2-metoksietil)- (9CI, ACI)
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 731.79 | - |
| Titik Lebur (Eksperimental) | 119-121 °C | - |
| Kapadhetan (Prediksi) | 1,31±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 7,87±0,43 | Suhu Paling Asam: 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 )C(O)C3OCCOC)C=7C=CC=CC7
Isomerik SMILES
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)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
InChI=1S/C41H41N5O8/c1-49-22-23-52-36-35(47)33(54-40(36)46-26-44-34-37(42-25-43-38(34) 46)45-39(48)27-10-6-4-7-11-27)24-53- 41(28-12-8-5-9-13-28,29-14-18-31( 50-2)19-15-29)30-16-20-32(51-3)21-17-30/h4-21,25-26,33,35-36,40,47H,22-24H2, 1-3H3, (H,42,43,45,48)/t33-,35-,36-,40-/m1/s1
Kunci Inchi
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Jeneng Liyane kanggo Zat iki
N-Benzoil-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)adenosine (ACI); 17: PN: US20030211606 PAGE: 19 pratelan urutan; 18: PN: US20040005569 PAGE: 22 pratelan urutan; 20: PN: US20040006030 PAGE: 23 pratelan urutan; 20: PN: US20040014047 PAGE: 21 pratelan urutan; 20: PN: US20040014049 PAGE: 21 pratelan urutan; 21: PN: US20040005570 PAG
E: 20 urutan sing diklaim; 21: PN: US20040014048 PAGE: 21 pratelan urutan; 21: PN: US20040014050 PAGE: 20 pratelan urutan; 22: PN: US20040005565 PAGE: 17- 22 pratelan urutan; 22: PN: US20040014051 PAGE: 23 pratelan urutan; 23: PN: US20040 014699 PAGE: 20 pratelan urutan; 24: PN: US20040006029 PAGE: 23 pratelan urutan; 24: PN: WO03106645 PAGE: 73 pratelan urutan; 5′-Dimethoxytrityl-2′-O-(2-Methoxyethyl)-N6-benzoyl adenosine; 95: PN: US20040005707 PAGE: 20 urutan sing diklaim
| Properti kasedhiya |
| Thermal |
Thermal
| Properti | Nilai | kahanan | Sumber |
| Titik Lebur | 119-121 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nukleosida, Nukleotida & Asam Nukleat, (2018), 37(4), 232-247, CAplus
Spectra kasedhiya
1H NMR
13C NMR
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 31700 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,08 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,43 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,48 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,48 x 105 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,45 x 105 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,19 x 105 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 43000 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 7050 | pH 9; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 2060 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | Sumber |
| Koc | 37400 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1,28 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 1,69 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1,74 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 1,74 x 105 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1,40 x 105 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 50700 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 8320 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 2430 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 6.44 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 6.97 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 7.09 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 7.11 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 7.11 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 7.10 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 7.01 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 6.57 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 5.78 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 5.25 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 7.109±0.766 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 5,6 x 10-6 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,6 x 10-5 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 7,3 x 10-6 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,8 x 10-6 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,6 x 10-6 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,6 x 10-6 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,7 x 10-6 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 7,0 x 10-6 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan massa | 1,9 x 10-5 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,2 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,0 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 7,0 x 10-6 g/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 7,6 x 10-9 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,6 x 10-8 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,0 x 10-8 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 7,9 x 10-9 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 7,7 x 10-9 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 7,7 x 10-9 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 7,8 x 10-9 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 9,6 x 10-9 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,6 x 10-8 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,6 x 10-7 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,5 x 10-7 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 9,5 x 10-9 mol/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 731.79 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,31±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 556,9±7,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 15 | (1) ACD | |
| H. Akseptor | 13 | (1) ACD | |
| H. Donor | 2 | (1) ACD | |
| H Jumlah Donor / Akseptor | 15 | (1) ACD | |
| Properti | Nilai | kahanan | Sumber |
| logP | 7.109±0.766 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 731.79 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 148 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
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