![C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl] -2′- O-(2-methoxyethyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl] -2′- O-(2-methoxyethyl)- (9CI, ACI) Ìomhaigh sònraichte](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl] -2′- O-(2-methoxyethyl)- (9CI, ACI)
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 731.79 | - |
| Rubha leaghaidh (Deuchainneach) | 119-121 °C | - |
| Dùmhlachd (Ro-innse) | 1.31 ± 0.1 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr |
| pKa (Air a ro-innse) | 7.87±0.43 | Teòthachd as searbhach: 25 °C |
Canonical SMILES 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
SMILES Isomeric
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
Iuchrach InChI
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Ainmean eile air son an Fhois so
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)adenosine (ACI); 17: PN: US20030211606 DUILLEAG: 19 iarrtas sreath; 18: PN: US20040005569 DUILLEAG: 22 agairt sreath; 20: PN: US20040006030 DUILLEAG: 23 agairt sreath; 20: PN: US20040014047 DUILLEAG: 21 agairt sreath; 20: PN: US20040014049 DUILLEAG: 21 agairt sreath; 21: PN: US20040005570 PAG
E: 20 tagradh sreath; 21: PN: US20040014048 DUILLEAG: 21 agairt sreath; 21: PN: US20040014050 DUILLEAG: 20 agairt sreath; 22: PN: US20040005565 DUILLEAG: 17- 22 agairt sreath; 22: PN: US20040014051 DUILLEAG: 23 agairt sreath; 23: PN: US20040 014699 DUILLEAG: 20 agairt sreath; 24: PN: US20040006029 DUILLEAG: 23 agairt sreath; 24: PN: WO03106645 DUILLEAG: 73 agairt sreath; 5 ′-Dimethoxytrityl-2′-O- (2-Methoxyethyl) -N6-benzoyl adenosine; 95: PN: US20040005707 DUILLEAG: 20 iarrtas sreath
| Togalaichean rim faighinn |
| Teirmeach |
Teirmeach
| Seilbh | Luach | Staid | Stòr |
| Rubha leaghaidh | 119-121 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Acids Niùclasach, (2018), 37(4), 232-247, CAplus
Spectra ri fhaighinn
1H NMR
13C NMR
| Togalaichean rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dùmhlachd |
| Lipinski |
| Structar Co-cheangailte |
Bith-eòlasach
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 31700 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.08 x 105 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.43 x 105 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.48 x 105 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.48 x 105 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.45 x 105 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.19 x 105 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 43000 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 7050 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 2060 | pH 10; Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Staid | Stòr |
| Còc | 37400 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.28 x 105 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.69 x 105 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.74 x 105 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.74 x 105 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.71 x 105 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.40 x 105 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Còc | 50700 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Còc | 8320 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Còc | 2430 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logD | 6.44 | pH 1; Teòthachd: 25 °C | (1) ACD |
| logD | 6.97 | pH 2; Teòthachd: 25 °C | (1) ACD |
| logD | 7.09 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | 7.11 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 7.11 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 7.10 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 7.01 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 6.57 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 5.78 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 5.25 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 7.109±0.766 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 5.6 x 10-6 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 2.6 x 10-5 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 7.3 x 10-6 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-6 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.6 x 10-6 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.6 x 10-6 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.7 x 10-6 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 7.0 x 10-6 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Fuasgladh mòr | 1.9 x 10-5 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.2 x 10-4 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.0 x 10-4 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 7.0 x 10-6 g/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 7.6 x 10-9 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.6 x 10-8 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.0 x 10-8 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.9 x 10-9 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.7 x 10-9 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.7 x 10-9 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.8 x 10-9 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 9.6 x 10-9 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.6 x 10-8 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.6 x 10-7 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 5.5 x 10-7 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 9.5 x 10-9 mol/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 731.79 | ||
| pKa | 7.87±0.43 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dùmhlachd
| Seilbh | Luach | Staid | Stòr |
| Dùmhlachd | 1.31 ± 0.1 g / cm3 | Teòthachd: 20 ° C; Brùth: 760 Torr | (1) ACD |
| Meud Molar | 556.9 ± 7.0 cm3 / mol | Teòthachd: 20 ° C; Brùth: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 15 | (1) ACD | |
| H Luchd-gabhail | 13 | (1) ACD | |
| H Luchd-tabhartais | 2 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 15 | (1) ACD | |
| Seilbh | Luach | Staid | Stòr |
| logP | 7.109±0.766 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 731.79 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Raon uachdar Polar | 148 A2 | (1) ACD | |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1H NMR
13C NMR
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