C41H41N5o8 adenosine, N-benzoyl-5'-o- [bis (4-methovhyphenyl) fenylmethyl] -2'- o- (2 methoxyethyl) - (9CI, ACI)

produkt

C41H41N5o8 adenosine, N-benzoyl-5'-o- [bis (4-methovhyphenyl) fenylmethyl] -2'- o- (2 methoxyethyl) - (9CI, ACI)

Basisynformaasje:


Produkt detail

Produkt tags

Fysike eigenskippen

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

Oare nammen en identifisearders

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

Eksperimintele eigenskippen

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

Eksperimintele spektra

Spectra te krijen
1h nmr
13C NMR

Foarsichtich eigenskippen

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)

Foarseine spektra

Spectra te krijen
1h nmr
13C NMR


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