C20H23N5O6 Adenosine, N-benzoyl-2′-O- (2-methoxyethyl)- (9CI, ACI)
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 429.43 | - |
| Dùmhlachd (Ro-innse) | 1.53 ± 0.1 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr |
| pKa (Air a ro-innse) | 13.15±0.70 | Teòthachd as searbhach: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomeric SMILES O(CCOC)[C@H]1[C@@H](O[C@H](CO)(C@H]1O)N2C=3C(N=C2)=C(NC(=O) )C4=CC=CC=C4)N=CN3
InChI
InChI=1S/C20H23N5O6/c1-29-7-8-30-16-15(27)13(9-26)31-20(16)25-11-23-14-17(21-10-22- 18(14)25)24-19(28)12-5-3-2-4-6-12/h2-6,1 0-11,13,15-16,20,26-27H,7-9H2 ,1H3,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
Iuchrach InChI
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Ainmean Eile air son an Fhois so
N-Benzoyl-2 ′-O- (2-methoxyethyl) adenosine (ACI);N6-Benzoyl-2 ′-O- (2-methoxyethyl) adenosine
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 | 3.71 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 14.6 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 20.9 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 21.8 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 21.9 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 21.8 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 21.4 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 17.6 | pH 8;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 6.52 | pH 9;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.08 | 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 | 53.2 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Còc | 210 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Còc | 299 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Còc | 312 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Còc | 314 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Còc | 313 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Còc | 306 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Còc | 253 | pH 8;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Còc | 93.5 | pH 9;Teòthachd: 25 °C | (1) ACD |
| Còc | 15.5 | pH 10;Teòthachd: 25 °C | (1) ACD |
| logD | 1.30 | pH 1;Teòthachd: 25 °C | (1) ACD |
| logD | 1.90 | pH 2;Teòthachd: 25 °C | (1) ACD |
| logD | 2.05 | pH 3;Teòthachd: 25 °C | (1) ACD |
| logD | 2.07 | pH 4;Teòthachd: 25 °C | (1) ACD |
| logD | 2.07 | pH 5;Teòthachd: 25 °C | (1) ACD |
| logD | 2.07 | pH 6;Teòthachd: 25 °C | (1) ACD |
| logD | 2.06 | pH 7;Teòthachd: 25 °C | (1) ACD |
| logD | 1.98 | pH 8;Teòthachd: 25 °C | (1) ACD |
| logD | 1.54 | pH 9;Teòthachd: 25 °C | (1) ACD |
| logD | 0.76 | pH 10;Teòthachd: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 0.030 g / L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.17 g/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.0429 g/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.030 g / L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.029 g/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.029 g/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.029 g/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.029 g/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.036 g / L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.094 g/L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.60 g / l | pH 10;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.029 g/L | Uisge gun bhacadh pH 6.38;Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 7.0 x 10-5 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.9 x 10-4 mol/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.00 x 10-4 mol/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.0 x 10-5 mol/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 6.8 x 10-5 mol/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 8.3 x 10-5 mol/L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.2 x 10-4 mol/L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.4 x 10-3 mol/L | pH 10;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | Uisge gun bhacadh pH 6.38;Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 429.43 | ||
| pKa | 13.15±0.70 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | 8.80±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 | 1.53 ± 0.1 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
| Meud Molar | 280.3 ± 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 | 9 | (1) ACD | |
| H Luchd-gabhail | 11 | (1) ACD | |
| H Luchd-tabhartais | 3 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 14 | (1) ACD | |
| logP | 2.085±0.689 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 429.43 |
(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 | 141 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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