C41H41N5O8 Adenosine, N-Benzoyl-5'-o- [Bis (4-metoxyphenyl) Phenylmethyl] -2'- O- (2-methoxethyl) - (9ci, ACI)
Taybetmendiyên fîzîkî yên sereke | Giranî | Rewş |
Giraniya molekul | 731.79 | - |
Melting Point (ceribandin) | 119-121 ° C | - |
Dendik (texmîn kirin) | 1.31 ± 0.1 g / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr |
PKA (texmîn kirin) | 7.87 ± 0.43 | Temana herî acid: 25 ° C |
Smiles canonical o = c (nc1 = nc = nc2 = c1n = cn2c3oc (c5 = cc = c = c5) c6 = c6) c (o) c3occoc) c = 7c = cc = cc7
Isomeric bişirîn
C (OC [C @ H] 1o [C @ h] ([C @ h] 1o) n2c = 3C (= c2) (OC) C5) (c6 = cc = c (OC) C
= C6) c7 = cc = cc = c7
Inchi
Inchi = 1s / c41h41n5o8 / c1-49-22-23-52-46-35 (54-40 (36) 46-25-43-34-37 (34) 46) 45-39 (48) 27-10-6-4-7-11-27) 24-53- 41 (28-12-8-5-9-18-31 (50-2) 19-15-20-32 (51-3) 21-17-30 / H4-21,25-26,43,35-36,40,47h, 22-24h2,1-3h3, (H, 42,43,45,48) / T33-, 35-, 36-, 40- / M1 / S1
Keyeya Inchi
Kevmxgndtkpsmc-Mumpvvmasa-N
16 navên din ên ji bo vê madeyê
N-benzoyl-5'-o- [bis (4-metoxyphenyl) phenylmethyl] -2'-o- (2-methoxyethyl) adenosine (ACI); 17: pn: US20030211606 Rûpel: 19 Sequence îdîa; 18: pn: US20040005569 Rûpel: 22 rêziknameya îdîa; 20: pn: US20040006030 Rûpel: 23 rêziknameya îdîa; 20: pn: US20040014047 Rûpel: 21 Sequence îdîa; 20: pn: US20040014049 Rûpel: 21 Sequence îdîa; 21: pn: US20040005570 pag
E: 20 rêziknameya îdîa; 21: pn: US20040014048 Rûpel: 21 Sequence îdîa; 21: pn: US20040014050 Rûpel: 20 rêziknameya îdîa; 22: pn: US20040005565 Rûpel: 17- 22 Sequence îdîa kir; 22: pn: US20040014051 Rûpel: 23 Sequence îdîa; 23: pn: US20040 014699 Rûpel: 20 rêzika îdîa; 24: pn: US20040006029 Rûpel: 23 Sequence îdîa; 24: pn: WO03106645 Rûpel: 73 rêziknameyê îdîa kir; 5'-Dimethoxytrityl-2'-o- (2-methoxyethyl) -N6-Benzoyl Adenosine; 95: PN: US20040005707 Rûpel: 20 Sequence Dike
Taybetmendiyên berdest |
Thermal |
Thermal
Mal | Giranî | Rewş | Kanî |
Xala melting | 119-121 ° C | (1) cas |
(1) penjarla, srishylam; Nucleosides, Nucleotides & Acidên Nucleic, (2018), 37 (4), 232-247, CA CAvlus
Spectra peyda dibe
1h nmr
13C nmr
Taybetmendiyên berdest |
Bedirî |
Şîmyakî |
Dendetî |
Lipinski |
Struktura têkildar |
Bedirî
Mal | Giranî | Rewş | Kanî |
Faktora BioconCentration | 31700 | PH 1; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 1.08 x 105 | PH 2; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 1.43 x 105 | PH 3; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 1.48 x 105 | PH 4; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 1.48 x 105 | PH 5; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 1.45 x 105 | PH 6; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 1.19 x 105 | PH 7; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 43000 | PH 8; Temp: 25 ° C | (1) ACD |
Faktora BioconCentration | 7050 | PH 9; Temp: 25 ° C | (1) ACD |
Mal | Giranî | Rewş | Kanî |
Faktora BioconCentration | 2060 | 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 | 37400 | PH 1; Temp: 25 ° C | (1) ACD |
Koc | 1.28 x 105 | PH 2; Temp: 25 ° C | (1) ACD |
Koc | 1.69 x 105 | PH 3; Temp: 25 ° C | (1) ACD |
Koc | 1.74 x 105 | PH 4; Temp: 25 ° C | (1) ACD |
Koc | 1.74 x 105 | PH 5; Temp: 25 ° C | (1) ACD |
Koc | 1.71 x 105 | PH 6; Temp: 25 ° C | (1) ACD |
Koc | 1.40 x 105 | PH 7; Temp: 25 ° C | (1) ACD |
Koc | 50700 | PH 8; Temp: 25 ° C | (1) ACD |
Koc | 8320 | PH 9; Temp: 25 ° C | (1) ACD |
Koc | 2430 | PH 10; Temp: 25 ° C | (1) ACD |
logd | 6.44 | PH 1; Temp: 25 ° C | (1) ACD |
logd | 6.97 | PH 2; Temp: 25 ° C | (1) ACD |
logd | 7.09 | PH 3; Temp: 25 ° C | (1) ACD |
logd | 7.11 | PH 4; Temp: 25 ° C | (1) ACD |
logd | 7.11 | PH 5; Temp: 25 ° C | (1) ACD |
logd | 7.10 | PH 6; Temp: 25 ° C | (1) ACD |
logd | 7.01 | PH 7; Temp: 25 ° C | (1) ACD |
logd | 6.57 | PH 8; Temp: 25 ° C | (1) ACD |
logd | 5.78 | PH 9; Temp: 25 ° C | (1) ACD |
logd | 5.25 | PH 10; Temp: 25 ° C | (1) ACD |
logp | 7.109 ± 0.766 | Temp: 25 ° C | (1) ACD |
Solubilityê dorpêçkirî ya girseyî | 5.6 x 10-6 G / L | Temp: 25 ° C | (1) ACD |
Solubility girseyî | 2.6 x 10-5 g / l | PH 1; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 7.3 x 10-6 g / l | PH 2; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 5.8 x 10-6 G / L | PH 3; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 5.6 x 10-6 G / L | PH 4; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 5.6 x 10-6 G / L | PH 5; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 5.7 x 10-6 g / l | PH 6; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 7.0 x 10-6 G / L | PH 7; Temp: 25 ° C | (1) ACD |
Mal | Giranî | Rewş | Kanî |
Solubility girseyî | 1.9 x 10-5 G / L | PH 8; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 1.2 x 10-4 g / l | PH 9; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 4.0 x 10-4 g / l | PH 10; Temp: 25 ° C | (1) ACD |
Solubility girseyî | 7.0 x 10-6 G / L | Wateriyayê Unbuffered PH 7.00; Temp: 25 ° C | (1) ACD |
Solubility ya hundurîn a molar | 7.6 x 10-9 mol / l | Temp: 25 ° C | (1) ACD |
Solubility molar | 3.6 x 10-8 mol / l | PH 1; Temp: 25 ° C | (1) ACD |
Solubility molar | 1.0 x 10-8 mol / l | PH 2; Temp: 25 ° C | (1) ACD |
Solubility molar | 7.9 x 10-9 mol / l | PH 3; Temp: 25 ° C | (1) ACD |
Solubility molar | 7.7 x 10-9 mol / l | PH 4; Temp: 25 ° C | (1) ACD |
Solubility molar | 7.7 x 10-9 mol / l | PH 5; Temp: 25 ° C | (1) ACD |
Solubility molar | 7.8 x 10-9 mol / l | PH 6; Temp: 25 ° C | (1) ACD |
Solubility molar | 9.6 X 10-9 MOL / L | PH 7; Temp: 25 ° C | (1) ACD |
Solubility molar | 2.6 x 10-8 mol / l | PH 8; Temp: 25 ° C | (1) ACD |
Solubility molar | 1.6 x 10-7 mol / l | PH 9; Temp: 25 ° C | (1) ACD |
Solubility molar | 5.5 x 10-7 mol / l | PH 10; Temp: 25 ° C | (1) ACD |
Solubility molar | 9.5 x 10-9 mol / l | Wateriyayê Unbuffered PH 7.00; Temp: 25 ° C | (1) ACD |
Giraniya molekul | 731.79 | ||
pka | 7.87 ± 0.43 | Temana herî acid: 25 ° C | (1) ACD |
pka | 1.39 ± 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 | 1.31 ± 0.1 g / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr | (1) ACD |
Molar Volume | 556.9 ± 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 | 15 | (1) ACD | |
H qebûlkar | 13 | (1) ACD | |
H Donors | 2 | (1) ACD | |
H Donor / Qedexe | 15 | (1) ACD | |
Mal | Giranî | Rewş | Kanî |
logp | 7.109 ± 0.766 | Temp: 25 ° C | (1) ACD |
Giraniya molekul | 731.79 |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Struktura têkildar
Mal | Giranî | Rewş | Kanî |
Qada pola polar | 148 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