C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-methoxyethyl)- (9CI, ACI)
| Pangunang Pisikal nga mga Kinaiya | Bili | kahimtang |
| Molekular nga Timbang | 429.43 | - |
| Densidad (Gitagna) | 1.53±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Gitagna) | 13.15±0.70 | Labing Acid nga Temp: 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
Yawe sa InChI
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Ubang Ngalan alang niini nga Substansya
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-Benzoyl-2′-O-(2-methoxyethyl)adenosine
Magamit ang spectra
1H NMR
13C NMR
| Mga kabtangan nga magamit |
| Biyolohikal |
| Kemikal |
| Densidad |
| Lipinski |
| May Kalabutan sa Istruktura |
Biyolohikal
| Property | Bili | kahimtang | Tinubdan |
| Bioconcentration Factor | 3.71 | pH 1; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 14.6 | pH 2; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 20.9 | pH 3; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.8 | pH 4; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.9 | pH 5; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.8 | pH 6; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.4 | pH 7; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 17.6 | pH 8; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 6.52 | pH 9; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.08 | pH 10; Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 53.2 | pH 1; Temperatura: 25 °C | (1) ACD |
| Si Koc | 210 | pH 2; Temperatura: 25 °C | (1) ACD |
| Si Koc | 299 | pH 3; Temperatura: 25 °C | (1) ACD |
| Si Koc | 312 | pH 4; Temperatura: 25 °C | (1) ACD |
| Si Koc | 314 | pH 5; Temperatura: 25 °C | (1) ACD |
| Si Koc | 313 | pH 6; Temperatura: 25 °C | (1) ACD |
| Si Koc | 306 | pH 7; Temperatura: 25 °C | (1) ACD |
| Si Koc | 253 | pH 8; Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 93.5 | pH 9; Temperatura: 25 °C | (1) ACD |
| Si Koc | 15.5 | pH 10; Temperatura: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Temperatura: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Temperatura: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Temperatura: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Temperatura: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Temperatura: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Temperatura: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Temperatura: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Temperatura: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Temperatura: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Temperatura: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Temperatura: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.030 g/L | Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.17 g/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.0429 g/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.030 g/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.029 g/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.029 g/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.029 g/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.029 g/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.036 g/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.094 g/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.60 g/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.029 g/L | Walay Buffered nga Tubig pH 6.38; Temperatura: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 7.0 x 10-5 mol/L | Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 3.9 x 10-4 mol/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 1.00 x 10-4 mol/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 7.0 x 10-5 mol/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Molar Solubility | 6.8 x 10-5 mol/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 8.3 x 10-5 mol/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 2.2 x 10-4 mol/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol/L | Walay Buffered nga Tubig pH 6.38; Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 429.43 | ||
| pKa | 13.15±0.70 | Labing Acid nga Temp: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | Labing sukaranan nga Temp: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densidad
| Property | Bili | kahimtang | Tinubdan |
| Densidad | 1.53±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Volume sa Molar | 280.3±7.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Bili | kahimtang | Tinubdan |
| Libre nga Rotatable Bonds | 9 | (1) ACD | |
| H Mga tigdawat | 11 | (1) ACD | |
| H Mga Donor | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 2.085±0.689 | Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 429.43 |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
May Kalabutan sa Istruktura
| Property | Bili | kahimtang | Tinubdan |
| Polar Surface Area | 141 A2 | (1) ACD | |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Magamit ang spectra
1H NMR
13C NMR
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