![C41H41N5O8 Adénosin, N-benzoil-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adénosin, N-benzoyl-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI) Feature Gambar](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adénosin, N-benzoil-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 731.79 | - |
| Titik Lebur (Percobaan) | 119-121 °C | - |
| Kapadetan (diprediksi) | 1,31±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 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
InChI
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
Konci InChI
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Ngaran séjén pikeun Zat ieu
N-Benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)adénosin (ACI); 17: PN: US20030211606 kaca: 19 ngaku runtuyan; 18: PN: US20040005569 kaca: 22 urutan ngaku; 20: PN: US20040006030 kaca: 23 ngaku runtuyan; 20: PN: US20040014047 kaca: 21 ngaku runtuyan; 20: PN: US20040014049 kaca: 21 ngaku runtuyan; 21: PN: US20040005570 PAG
E: 20 ngaku runtuyan; 21: PN: US20040014048 kaca: 21 ngaku runtuyan; 21: PN: US20040014050 kaca: 20 urutan ngaku; 22: PN: US20040005565 kaca: 17- 22 urutan ngaku; 22: PN: US20040014051 kaca: 23 ngaku runtuyan; 23: PN: US20040 014699 kaca: 20 ngaku runtuyan; 24: PN: US20040006029 kaca: 23 ngaku runtuyan; 24: PN: WO03106645 kaca: 73 ngaku runtuyan; 5′-Dimethoxytrityl-2′-O-(2-Methoxyethyl)-N6-benzoyl adénosin; 95: PN: US20040005707 HALAMAN: 20 urutan ngaku
| Pasipatan sadia |
| Termal |
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik lebur | 119-121 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nukléosida, Nukléotida & Asam Nukléat, (2018), 37(4), 232-247, CAplus
Spéktra sadia
1H NMR
13C NMR
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
Biologis
| Harta | Nilai | kaayaan | 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 |
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 2060 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | 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 |
| Kalarutan Intrinsik Massa | 5,6 x 10-6 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,6 x 10-5 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,3 x 10-6 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-6 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,6 x 10-6 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,6 x 10-6 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,7 x 10-6 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,0 x 10-6 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Massa kaleyuran | 1,9 x 10-5 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,2 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,0 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,0 x 10-6 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 7,6 x 10-9 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,6 x 10-8 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,0 x 10-8 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,9 x 10-9 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,7 x 10-9 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,7 x 10-9 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,8 x 10-9 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 9,6 x 10-9 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,6 x 10-8 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-7 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,5 x 10-7 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 9,5 x 10-9 mol / L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 731.79 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,31±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 556,9±7,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 15 | (1) ACD | |
| H Akséptor | 13 | (1) ACD | |
| H Donor | 2 | (1) ACD | |
| H Donor / Akséptor Jumlah | 15 | (1) ACD | |
| Harta | Nilai | kaayaan | Sumber |
| logP | 7.109±0.766 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 731.79 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 148 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
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