C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-methoxyethyl)- (9CI, ACI)
| Na Waiwai Kino Nui | Waiwai | Kūlana |
| Kaumaha Molecular | 429.43 | - |
| ʻAiʻa (Wanamua) | 1.53±0.1 g/cm3 | Maha: 20 °C; Paʻi: 760 Torr |
| pKa (Wanamua) | 13.15±0.70 | ʻOi loa ka ʻakika: 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
InChI Ki
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Nā inoa ʻē aʻe no kēia mea
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-Benzoyl-2′-O-(2-methoxyethyl)adenosine
Loaʻa ka Spectra
1H NMR
13C NMR
| Loaʻa nā waiwai |
| olaola |
| Kemika |
| ʻO ka mānoanoa |
| Lipinski |
| Kapili Pili |
olaola
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ke kumu bioconcentration | 3.71 | pH 1; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 14.6 | pH 2; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 20.9 | pH 3; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 21.8 | pH 4; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 21.9 | pH 5; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 21.8 | pH 6; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 21.4 | pH 7; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 17.6 | pH 8; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 6.52 | pH 9; Maha: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.08 | pH 10; Maha: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kemika
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 53.2 | pH 1; Maha: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Maha: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Maha: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Maha: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Maha: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Maha: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Maha: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Maha: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 93.5 | pH 9; Maha: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Maha: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Maha: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Maha: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Maha: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Maha: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Maha: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Maha: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Maha: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Maha: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Maha: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Maha: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Maha: 25 °C | (1) ACD |
| Hoʻoheheʻe i loko o ka nui | 0.030 g/L | Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.17 g/L | pH 1; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.0429 g/L | pH 2; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.030 g/L | pH 3; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.029 g/L | pH 4; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.029 g/L | pH 5; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.029 g/L | pH 6; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.029 g/L | pH 7; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.036 g/L | pH 8; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.094 g/L | pH 9; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.60 g/L | pH 10; Maha: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.029 g/L | Wai hoʻopaʻa ʻole pH 6.38; Maha: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 7.0 x 10-5 mol/L | Maha: 25 °C | (1) ACD |
| Molar Solubility | 3.9 x 10-4 mol/L | pH 1; Maha: 25 °C | (1) ACD |
| Molar Solubility | 1.00 x 10-4 mol/L | pH 2; Maha: 25 °C | (1) ACD |
| Molar Solubility | 7.0 x 10-5 mol/L | pH 3; Maha: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | pH 4; Maha: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | pH 5; Maha: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | pH 6; Maha: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Molar Solubility | 6.8 x 10-5 mol/L | pH 7; Maha: 25 °C | (1) ACD |
| Molar Solubility | 8.3 x 10-5 mol/L | pH 8; Maha: 25 °C | (1) ACD |
| Molar Solubility | 2.2 x 10-4 mol/L | pH 9; Maha: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol/L | pH 10; Maha: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | Wai hoʻopaʻa ʻole pH 6.38; Maha: 25 °C | (1) ACD |
| Kaumaha Molecular | 429.43 | ||
| pKa | 13.15±0.70 | ʻOi loa ka ʻakika: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | ʻO ka mahana kumu loa: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
ʻO ka mānoanoa
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ka mānoanoa | 1.53±0.1 g/cm3 | Maha: 20 °C; Paʻi: 760 Torr | (1) ACD |
| Mola Volume | 280.3±7.0 knm3/mol | Maha: 20 °C; Paʻi: 760 Torr | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Waiwai | Waiwai | Kūlana | Puna |
| Nā Paʻa Hoʻololi Kūʻokoʻa | 9 | (1) ACD | |
| H Ka poe e ae | 11 | (1) ACD | |
| H Kokua | 3 | (1) ACD | |
| H Hāʻawi/Acceptor Sum | 14 | (1) ACD | |
| logP | 2.085±0.689 | Maha: 25 °C | (1) ACD |
| Kaumaha Molecular | 429.43 |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapili Pili
| Waiwai | Waiwai | Kūlana | Puna |
| Wahi Polar | 141 A2 | (1) ACD | |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Loaʻa ka Spectra
1H NMR
13C NMR
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