C20H23N5O6 Adenosine, N-benzoyl-2′-O- (2-methoxyethyl)- (9CI, ACI)
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 429.43 | - |
| iwuwo (Asọtẹlẹ) | 1,53 ± 0,1 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr |
| pKa (Asọtẹlẹ) | 13.15 ± 0.70 | Pupọ Epo otutu: 25 °C |
SILES SILE 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 Key
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Awọn orukọ miiran fun nkan yii
N-Benzoyl-2′-O- (2-methoxyethyl) adenosine (ACI); N6-Benzoyl-2′-O- (2-methoxyethyl) adenosine
Spectra wa
1H NMR
13C NMR
| Awọn ohun-ini ti o wa |
| Ti ibi |
| Kemikali |
| iwuwo |
| Lipinski |
| Ilana Jẹmọ |
Ti ibi
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 3.71 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 14.6 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 20.9 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 21.8 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 21.9 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 21.8 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 21.4 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 17.6 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 6.52 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.08 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikali
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 53.2 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 93.5 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logP | 2.085 ± 0.689 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isolubu Agbekale | 0.030 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.17 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.0429 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.030 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.029 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.029 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.029 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.029 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.036 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.094 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.60 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.029 g/L | Omi ti a ko fi silẹ pH 6.38; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 7.0 x 10-5 mol/L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.9 x 10-4 mol/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.00 x 10-4 mol / L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 7.0 x 10-5 mol/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 6.8 x 10-5 mol/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 8.3 x 10-5 mol/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.2 x 10-4 mol/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,4 x 10-3 mol/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.7 x 10-5 mol/L | Omi ti a ko fi silẹ pH 6.38; Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 429.43 | ||
| pKa | 13.15 ± 0.70 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | 8.80± 0.10 | Pupọ Ipilẹ otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
iwuwo
| Ohun ini | Iye | Ipo | Orisun |
| iwuwo | 1,53 ± 0,1 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
| Iwọn didun Molar | 280,3 ± 7,0 cm3 / mol | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ohun ini | Iye | Ipo | Orisun |
| Larọwọto Rotatable Bonds | 9 | (1) ACD | |
| H Awọn olugba | 11 | (1) ACD | |
| H Awọn oluranlọwọ | 3 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 14 | (1) ACD | |
| logP | 2.085 ± 0.689 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 429.43 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Ilana Jẹmọ
| Ohun ini | Iye | Ipo | Orisun |
| Pola dada Area | 141 A2 | (1) ACD | |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1H NMR
13C NMR
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