C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-methoxyethyl)- (9CI, ACI)
| IiPropati zoMzimba eziPhambili | Ixabiso | Imeko |
| Ubunzima beMolekyuli | 429.43 | - |
| Ukuxinana (Kuqikelelwe) | 1.53±0.1 g/cm3 | Ubushushu: 20 °C; Cinezela: 760 Torr |
| pKa (Kuxelwe kwangaphambili) | 13.15±0.70 | Eyona Temp iAcidic Temp: 25 °C |
Uncumo lweCanonical O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomeric UNCOMA 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
Isitshixo se-InchI
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Amanye Amagama ale nto
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-Benzoyl-2′-O-(2-methoxyethyl)adenosine
ISpectra ekhoyo
1H NMR
13C NMR
| Iipropati ezikhoyo |
| Ibhayoloji |
| Ikhemikhali |
| Ukuxinana |
| Lipinski |
| Ulwakhiwo oluNxulumeneyo |
Ibhayoloji
| Ipropati | Ixabiso | Imeko | Umthombo |
| I-Bioconcentration Factor | 3.71 | pH 1; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 14.6 | pH 2; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 20.9 | pH 3; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 21.8 | pH 4; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 21.9 | pH 5; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 21.8 | pH 6; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 21.4 | pH 7; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 17.6 | pH 8; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 6.52 | pH 9; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.08 | pH 10; Ubushushu: 25 °C | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ikhemikhali
| Ipropati | Ixabiso | Imeko | Umthombo |
| Koc | 53.2 | pH 1; Ubushushu: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Ubushushu: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Ubushushu: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Ubushushu: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Ubushushu: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Ubushushu: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Ubushushu: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Ubushushu: 25 °C | (1) ACD |
| Ipropati | Ixabiso | Imeko | Umthombo |
| Koc | 93.5 | pH 9; Ubushushu: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Ubushushu: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Ubushushu: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Ubushushu: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Ubushushu: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Ubushushu: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Ubushushu: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Ubushushu: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Ubushushu: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Ubushushu: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Ubushushu: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Ubushushu: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMass Intrinsic | 0.030 g/L | Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.17 g/L | pH 1; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.0429 g/L | pH 2; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.030 g/L | pH 3; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.029 g/L | pH 4; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.029 g/L | pH 5; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.029 g/L | pH 6; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.029 g/L | pH 7; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.036 g/L | pH 8; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.094 g/L | pH 9; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.60 g/L | pH 10; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.029 g/L | Amanzi angaphazanyiswanga pH 6.38; Ubushushu: 25 °C | (1) ACD |
| I-Molar Intrinsic Solubility | 7.0 x 10-5 mol/L | Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 3.9 x 10-4 mol/L | pH 1; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.00 x 10-4 mol/L | pH 2; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 7.0 x 10-5 mol/L | pH 3; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 6.7 x 10-5 mol / L | pH 4; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 6.7 x 10-5 mol / L | pH 5; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 6.7 x 10-5 mol / L | pH 6; Ubushushu: 25 °C | (1) ACD |
| Ipropati | Ixabiso | Imeko | Umthombo |
| Ukunyibilika kweMolar | 6.8 x 10-5 mol/L | pH 7; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 8.3 x 10-5 mol/L | pH 8; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 2.2 x 10-4 mol/L | pH 9; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.4 x 10-3 mol/L | pH 10; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 6.7 x 10-5 mol / L | Amanzi angaphazanyiswanga pH 6.38; Ubushushu: 25 °C | (1) ACD |
| Ubunzima beMolekyuli | 429.43 | ||
| pKa | 13.15±0.70 | Eyona Temp iAcidic Temp: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | Eyona Tempile iSiseko: 25 °C | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ukuxinana
| Ipropati | Ixabiso | Imeko | Umthombo |
| Ukuxinana | 1.53±0.1 g/cm3 | Ubushushu: 20 °C; Cinezela: 760 Torr | (1) ACD |
| Umthamo weMolar | 280.3±7.0 cm3/mol | Ubushushu: 20 °C; Cinezela: 760 Torr | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ipropati | Ixabiso | Imeko | Umthombo |
| Iibhondi eziGuquguqukayo ngokukhululekileyo | 9 | (1) ACD | |
| H Abamkeli | 11 | (1) ACD | |
| H Abaxhasi | 3 | (1) ACD | |
| H Umnikeli/uMamkeli Isambuku | 14 | (1) ACD | |
| logP | 2.085±0.689 | Ubushushu: 25 °C | (1) ACD |
| Ubunzima beMolekyuli | 429.43 |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ulwakhiwo oluNxulumeneyo
| Ipropati | Ixabiso | Imeko | Umthombo |
| Indawo yePolar Surface | 141 A2 | (1) ACD | |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
ISpectra ekhoyo
1H NMR
13C NMR
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