![C44H49N5O7Si Adénosin, N-benzoil-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimétilétil)dimétilsilyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H49N5O7Si Adénosin, N-benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine.jpg)
C44H49N5O7Si Adénosin, N-benzoil-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimétilétil)dimétilsilyl]- (9CI, ACI)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 787.98 | - |
| Kapadetan (diprediksi) | 1,23±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)C3O[Si](C)(C)C(C)(C)C)C=7C=CC= CC7
Isomerik SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[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/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(38)49-28-47-36-39(45-27- 46-40(36)49)48-41(51)29-14-10-8-11-15-2 9)26-54-44(30-16-12-9-13-17-30,31 -18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42 ,50H,26H2,1-7H3,(H,
45,46,48,51)/t35-,37-,38-,42-/m1/s1
Konci InChI
DAZIGOPASNJPCJ-GNECSJIWSA-N
2 Ngaran séjén pikeun Zat ieu
N-Benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimétilétil)dimétilsilil]adénosin (ACI); N6-Benzoil-5′-O-(4,4′- dimethoxytrityl)-2′-O-(tert-butyldimethylsilyl)adénosin
Spéktra sadia
1H NMR
Hétéro NMR
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | 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 | 1.00 x 106 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 5.41 x 105 | 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 | 2.01 x 106 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 6,87 x 106 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 9,08 x 106 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 9,38 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 9,39 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 9,19 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 7,53 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Koc | 2,73 x 106 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 4,48 x 105 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 1,31 x 105 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 9.62 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 10.15 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 10.27 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 10.29 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 10.29 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 10.28 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 10.19 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 9.75 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 8.97 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 8.43 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 10,291±0,708 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 1,1 x 10-6 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,8 x 10-6 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,4 x 10-6 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,1 x 10-6 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,0 x 10-6 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,0 x 10-6 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,0 x 10-6 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-6 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,5 x 10-6 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,2 x 10-5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,6 x 10-5 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-6 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,4 x 10-9 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,1 x 10-9 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,8 x 10-9 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-9 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-9 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-9 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 1,3 x 10-9 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-9 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,5 x 10-9 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,8 x 10-8 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 9,6 x 10-8 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-9 mol / L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 787.98 | ||
| 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 | 1,23±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 639,5±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 | 14 | (1) ACD | |
| H Akséptor | 12 | (1) ACD | |
| H Donor | 2 | (1) ACD | |
| H Donor / Akséptor Jumlah | 14 | (1) ACD | |
| logP | 10,291±0,708 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 787.98 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 139 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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