C20H23N5O6 Adenosine, N-benzoyl-2'-O-(2-metoksîetîl)- (9CI, ACI)
| Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
| Giraniya molekulî | 429.43 | - |
| Density (Pêşbîn kirin) | 1,53±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr |
| pKa (Pêşbînî kirin) | 13,15±0,70 | Germahiya herî asîdî: 25 °C |
PÊŞÎNÊN kanonîkî O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
PÊŞÎNÊN Îzomerî 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 Navên din ên vê madeyê
N-Benzoyl-2'-O-(2-metoksîetîl)adenozîn (ACI); N6-Benzoyl-2'-O-(2-metoksîetîl)adenozîn
Spectra heye
1H NMR
13C NMR
| Taybetmendiyên berdest |
| Biyolojîkî |
| Şîmyakî |
| Density |
| Lipinski |
| Structure Related |
Biyolojîkî
| Mal | Giranî | Rewş | Kanî |
| Faktora Bioconcentration | 3.71 | pH 1; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 14.6 | pH 2; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 20.9 | pH 3; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 21.8 | pH 4; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 21.9 | pH 5; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 21.8 | pH 6; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 21.4 | pH 7; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 17.6 | pH 8; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 6.52 | pH 9; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.08 | pH 10; Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Şîmyakî
| Mal | Giranî | Rewş | Kanî |
| Koc | 53.2 | pH 1; Germ: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Germ: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Germ: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Germ: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Germ: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Germ: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Germ: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Koc | 93.5 | pH 9; Germ: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Germ: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Germ: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Germ: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Germ: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Germ: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Germ: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Germ: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Germ: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Germ: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Germ: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Germ: 25 °C | (1) ACD |
| logP | 2,085±0,689 | Germ: 25 °C | (1) ACD |
| Mass Intrinsic Çareseriya | 0,030 g/L | Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,17 g/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,0429 g/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,030 g/L | pH 3; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,029 g/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,029 g/L | pH 5; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,029 g/L | pH 6; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,029 g/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,036 g/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,094 g/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,60 g/L | pH 10; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,029 g/L | pH ava nebuffered 6,38; Germ: 25 °C | (1) ACD |
| Çareseriya Xweseriya Molar | 7,0 x 10-5 mol/L | Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,9 x 10-4 mol/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,00 x 10-4 mol/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 7,0 x 10-5 mol/L | pH 3; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,7 x 10-5 mol/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,7 x 10-5 mol/L | pH 5; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,7 x 10-5 mol/L | pH 6; Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Çareseriya Molar | 6,8 x 10-5 mol/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 8,3 x 10-5 mol/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 2,2 x 10-4 mol/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,4 x 10-3 mol/L | pH 10; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,7 x 10-5 mol/L | pH ava nebuffered 6,38; Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 429.43 | ||
| pKa | 13,15±0,70 | Germahiya herî asîdî: 25 °C | (1) ACD |
| pKa | 8,80±0,10 | Germahiya herî bingehîn: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Density
| Mal | Giranî | Rewş | Kanî |
| Density | 1,53±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
| Volume Molar | 280,3±7,0 cm3/mol | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Lipinski
| Mal | Giranî | Rewş | Kanî |
| Bonds Bi Azadî Rotable | 9 | (1) ACD | |
| H Qebûrker | 11 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor / Qebûl Sum | 14 | (1) ACD | |
| logP | 2,085±0,689 | Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 429.43 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Structure Related
| Mal | Giranî | Rewş | Kanî |
| Qada Rûyê Polar | 141 A2 | (1) ACD | |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Spectra heye
1H NMR
13C NMR
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