C20h23n5o6 adenosine, n-benzoyl-2'-o- (2-methoxethyl) - (9ci, ACI)
| Taybetmendiyên fîzîkî yên sereke | Giranî | Rewş |
| Giraniya molekul | 429.43 | - |
| Dendik (texmîn kirin) | 1.53 ± 0.1 g / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr |
| PKA (texmîn kirin) | 13.15 ± 0.70 | Temana herî acid: 25 ° C |
Smiles canonical o = c (nc1 = nc = nc2 = c1n = cn2c3oc (co) c (o) c3occoc) c = 4c = cc = cc4
Isomeric smiles o (ccoc) [c @ h] (o [c @ h] (c @ h] 1o) n2c = 3C (= o) c4 = cc = cc = c4) n = cn3
Inchi
Inchi = 1s / c20h23n5o6 / c1-16-7-8-30-16-15 (27) 25-20 (16) 25-11-23-14-17 (21-10-22-18 (14) 25) 24-19 (28) 12-5-3-2-4-19 (28) 12-6-12 / 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
Keyeya Inchi
RuFJMCsVnNgZFb-khtyjdqrsa-n
2 navên din ên ji bo vê madeyê
N-benzoyl-2'-o- (2-methoxyethyl) Adenosine (ACI); N6-Benzoyl-2'-O- (2-methoxethyl) adenosine
Spectra peyda dibe
1h nmr
13C nmr
| Taybetmendiyên berdest |
| Bedirî |
| Şîmyakî |
| Dendetî |
| Lipinski |
| Struktura têkildar |
Bedirî
| Mal | Giranî | Rewş | Kanî |
| Faktora BioconCentration | 3.71 | PH 1; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 14.6 | PH 2; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 20.9 | PH 3; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 21.8 | PH 4; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 21.9 | PH 5; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 21.8 | PH 6; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 21.4 | PH 7; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 17.6 | PH 8; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 6.52 | PH 9; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.08 | PH 10; Temp: 25 ° C | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Şîmyakî
| Mal | Giranî | Rewş | Kanî |
| Koc | 53.2 | PH 1; Temp: 25 ° C | (1) ACD |
| Koc | 210 | PH 2; Temp: 25 ° C | (1) ACD |
| Koc | 299 | PH 3; Temp: 25 ° C | (1) ACD |
| Koc | 312 | PH 4; Temp: 25 ° C | (1) ACD |
| Koc | 314 | PH 5; Temp: 25 ° C | (1) ACD |
| Koc | 313 | PH 6; Temp: 25 ° C | (1) ACD |
| Koc | 306 | PH 7; Temp: 25 ° C | (1) ACD |
| Koc | 253 | PH 8; Temp: 25 ° C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Koc | 93.5 | PH 9; Temp: 25 ° C | (1) ACD |
| Koc | 15.5 | PH 10; Temp: 25 ° C | (1) ACD |
| logd | 1.30 | PH 1; Temp: 25 ° C | (1) ACD |
| logd | 1.90 | PH 2; Temp: 25 ° C | (1) ACD |
| logd | 2.05 | PH 3; Temp: 25 ° C | (1) ACD |
| logd | 2.07 | PH 4; Temp: 25 ° C | (1) ACD |
| logd | 2.07 | PH 5; Temp: 25 ° C | (1) ACD |
| logd | 2.07 | PH 6; Temp: 25 ° C | (1) ACD |
| logd | 2.06 | PH 7; Temp: 25 ° C | (1) ACD |
| logd | 1.98 | PH 8; Temp: 25 ° C | (1) ACD |
| logd | 1.54 | PH 9; Temp: 25 ° C | (1) ACD |
| logd | 0.76 | PH 10; Temp: 25 ° C | (1) ACD |
| logp | 2.085 ± 0.689 | Temp: 25 ° C | (1) ACD |
| Solubilityê dorpêçkirî ya girseyî | 0.030 g / l | Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.17 G / L | PH 1; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.0429 g / l | PH 2; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.030 g / l | PH 3; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.029 G / L | PH 4; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.029 G / L | PH 5; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.029 G / L | PH 6; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.029 G / L | PH 7; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.036 G / L | PH 8; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.094 G / L | PH 9; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.60 G / L | PH 10; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.029 G / L | Unbuffer avê ph 6.38; Temp: 25 ° C | (1) ACD |
| Solubility ya hundurîn a molar | 7.0 X 10-5 MOL / L | Temp: 25 ° C | (1) ACD |
| Solubility molar | 3.9 x 10-4 mol / l | PH 1; Temp: 25 ° C | (1) ACD |
| Solubility molar | 1.00 x 10-4 mol / l | PH 2; Temp: 25 ° C | (1) ACD |
| Solubility molar | 7.0 X 10-5 MOL / L | PH 3; Temp: 25 ° C | (1) ACD |
| Solubility molar | 6.7 x 10-5 mol / l | PH 4; Temp: 25 ° C | (1) ACD |
| Solubility molar | 6.7 x 10-5 mol / l | PH 5; Temp: 25 ° C | (1) ACD |
| Solubility molar | 6.7 x 10-5 mol / l | PH 6; Temp: 25 ° C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Solubility molar | 6.8 x 10-5 mol / l | PH 7; Temp: 25 ° C | (1) ACD |
| Solubility molar | 8.3 x 10-5 mol / l | PH 8; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.2 x 10-4 mol / l | PH 9; Temp: 25 ° C | (1) ACD |
| Solubility molar | 1.4 x 10-3 mol / l | PH 10; Temp: 25 ° C | (1) ACD |
| Solubility molar | 6.7 x 10-5 mol / l | Unbuffer avê ph 6.38; Temp: 25 ° C | (1) ACD |
| Giraniya molekul | 429.43 | ||
| pka | 13.15 ± 0.70 | Temana herî acid: 25 ° C | (1) ACD |
| pka | 8.80 ± 0.10 | Temana herî bingehîn: 25 ° C | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Dendetî
| Mal | Giranî | Rewş | Kanî |
| Dendetî | 1.53 ± 0.1 g / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr | (1) ACD |
| Molar Volume | 280.3 ± 7.0 cm3 / mol | Temp: 20 ° C; Pressapkirin: 760 Torr | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Mal | Giranî | Rewş | Kanî |
| Bonds rotatable ya azad | 9 | (1) ACD | |
| H qebûlkar | 11 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor / Qedexe | 14 | (1) ACD | |
| logp | 2.085 ± 0.689 | Temp: 25 ° C | (1) ACD |
| Giraniya molekul | 429.43 |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Struktura têkildar
| Mal | Giranî | Rewş | Kanî |
| Qada pola polar | 141 A2 | (1) ACD | |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Spectra peyda dibe
1h nmr
13C nmr
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