C41H41N5o8 adenosine, N-benzoyl-5'-o- [bis (4-methovhyphenyl) fenylmethyl] -2'- o- (2 methoxyethyl) - (9CI, ACI)
Kaai fysike eigenskippen | Wearde | Betingst |
Molekulêr gewicht | 731.79 | - |
Melting Point (eksperiminteel) | 119-121 ° C | - |
Tichtheid (foarsizze) | 1.31 ± 0,1 g / cm3 | Temp: 20 ° C; Parse: 760 Torr |
PKA (foarsizze) | 7,87 ± 0.43 | Meast Acidic Temp: 25 ° C |
Canonical Smiles O = c (NC1 = nc = nc = c1n = cn2c3oc (cc = c = c = c = c = c (c6) c = c = c = c = c = c3-c3occoc) c = c6) c = c6 = c = c6-c3-c3-cv = cc = cc7
Isomeryske glimkes
C (oc [c @ h] 1O [c @ h] (Occoc) (Occoc) 1O) N2C = 3C (N = CC = C (C5 = cc = c (c6 = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c (c6 = cv = c (oc) c
= C6) c7 = cc = cc = c7
Inchi
Inchi = 1s / c41h41n5o8 / c1-49-22-23-36-36-35 (47) 33 (54-44-38 (42-25-43-38 (32) 46) 45-3-4-4-11-27) 24-53- 41 (28-12-8-5-9-13-28,29-14-18-31 (50-2) 19-15-29) 30-16-20-32 (51-3) 21-17-20 / H4-21.10-36,4,40-36,40,47h3, (h, 42,33,45,48) / t33-, 35-, 36-, 40- / m1 / s1
Inchi-kaai
Kevmxgndtkppsmc-mumpvvmasa-n
16 oare nammen foar dizze substansje
N-benzoyl-5'-o- [bis (4-methovyphenyl) fenylmethyl] -2'-o- (2-methoxyethyl) adenosine (aci); 17: PN: US20030211606 Side: 19 easke sekwinsje; 18: PN: US20040005569 pagina: 22 bewearden sekwinsje; 20: Pn: US20040006030 Page: 23 opeaske sekwinsje; 20: PN: US20040014047 Side: 21 opeaske sekwinsje; 20: PN: US20040014049 Side: 21 opeaske sekwinsje; 21: PN: US20040005570 Pag
E: 20 opeaske sekwinsje; 21: PN: US20040014048 Side: 21 opeaske sekwinsje; 21: PN: US20040014050 Side: 20 bewearden sekwinsje; 22: PN: US20040005565-pagina: 17- 22 opeaske sekwinsje; 22: PN: US20040014051 Side: 23 opeaske sekwinsje; 23: PN: US20040 014699 Side: 20 easke sekwinsje; 24: PN: US20040006029 pagina: 23 bewearden sekwinsje; 24: pn: Wo03106645 Page: 73 easke sekwinsje; 5''-dimethoxytrityl-2'-o- (2-methoxyethyl) -n6-benzoyl adenosine; 95: PN: US20040005707 Side: 20 easke sekwinsje
Eigenskippen beskikber |
Thermal |
Thermal
Besit | Wearde | Betingst | Boarne |
Melting Point | 119-121 ° C | (1) CAS |
(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Aciden, (2018), 37 (4), 232-247, Caplus
Spectra te krijen
1h nmr
13C NMR
Eigenskippen beskikber |
Biologysk |
Gemysk |
Densheid |
Lipinski |
Struktuer relatearre |
Biologysk
Besit | Wearde | Betingst | Boarne |
Bioconcentration Factor | 31700 | pH 1; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.08 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.43 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.48 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.48 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1,45 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.19 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 43000 | pH 8; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 7050 | pH 9; Temp: 25 ° C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
Bioconcentration Factor | 2060 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Gemysk
Besit | Wearde | Betingst | Boarne |
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 |
Massa intrinsike oplosmiddel | 5,6 x 10-6 G / L | Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 2.6 x 10-5 g / l | pH 1; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 7.3 x 10-6 g / l | pH 2; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 5,8 x 10-6 G / L | pH 3; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 5,6 x 10-6 G / L | pH 4; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 5,6 x 10-6 G / L | pH 5; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 5,7 x 10-6 g / L | pH 6; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 7.0 x 10-6 g / L | pH 7; Temp: 25 ° C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
Massa-oplosberens | 1.9 x 10-5 g / l | pH 8; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 1.2 X 10-4 G / L | pH 9; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 4,0 x 10-4 G / L | pH 10; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 7.0 x 10-6 g / L | Unbuffered wetter Ph 7.00; Temp: 25 ° C | (1) ACD |
Molêre yntrinsike oplosmiddel | 7.6 x 10-9 mol / l | Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 3.6 x 10-8 Mol / L | pH 1; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1.0 x 10-8 mol / l | pH 2; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 7,9 x 10-9 mol / L | pH 3; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 7,7 x 10-9 mol / l | pH 4; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 7,7 x 10-9 mol / l | pH 5; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 7,8 x 10-9 Mol / L | pH 6; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 9,6 x 10-9 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 2.6 x 10-8 mol / l | pH 8; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1.6 x 10-7 Mol / L | pH 9; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 5,5 x 10-7 Mol / L | pH 10; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 9.5 x 10-9 mol / l | Unbuffered wetter Ph 7.00; Temp: 25 ° C | (1) ACD |
Molekulêr gewicht | 731.79 | ||
pka | 7,87 ± 0.43 | Meast Acidic Temp: 25 ° C | (1) ACD |
pka | 1.39 ± 0.10 | Meast basic temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densheid
Besit | Wearde | Betingst | Boarne |
Densheid | 1.31 ± 0,1 g / cm3 | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
Molar volume | 556.9 ± 7,0 cm3 / Mol | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
Besit | Wearde | Betingst | Boarne |
Frij rotatbere bonnen | 15 | (1) ACD | |
H akseptearders | 13 | (1) ACD | |
H Donors | 2 | (1) ACD | |
H Donor / akseptearje SUM | 15 | (1) ACD | |
Besit | Wearde | Betingst | Boarne |
Logp | 7.109 ± 0.766 | Temp: 25 ° C | (1) ACD |
Molekulêr gewicht | 731.79 |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Struktuer relatearre
Besit | Wearde | Betingst | Boarne |
Polar oerflak | 148 A2 | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra te krijen
1h nmr
13C NMR