![C41H41N5O8 Adenosine, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'- O-(2-methoxyethyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C41H41N5O8 Adenosine, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'- O-(2-methoxyethyl)- (9CI, ACI)
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 731.79 | - |
| Smeltpunt (eksperiminteel) | 119-121 °C | - |
| Tichtheid (foarsein) | 1,31±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 7,87±0,43 | Meast soere Temp: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OCCOC)C=7C=CC=CC7
Isomere SMILES
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C
=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H41N5O8/c1-49-22-23-52-36-35(47)33(54-40(36)46-26 -44-34-37(42-25-43-38(34)46)45-39(48)27-10-6-4-7-11-27)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- 30/h4-21,25-26,33,35-36,40,47H,22-24H2,1-3H3, (H,42,43,45,48)/t33-,35-,36-,40-/m1/s1
InChI Key
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Oare nammen foar dizze stof
N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)adenosine (ACI); 17: PN: US20030211606 PAGE: 19 opeaske sequence; 18: PN: US20040005569 PAGE: 22 opeaske sequence; 20: PN: US20040006030 PAGE: 23 opeaske sequence; 20: PN: US20040014047 PAGE: 21 opeaske sequence; 20: PN: US20040014049 PAGE: 21 opeaske sequence; 21: PN: US20040005570 PAG
E: 20 opeaske folchoarder; 21: PN: US20040014048 PAGE: 21 opeaske sequence; 21: PN: US20040014050 PAGE: 20 opeaske sequence; 22: PN: US20040005565 PAGE: 17- 22 opeaske folchoarder; 22: PN: US20040014051 PAGE: 23 opeaske sequence; 23: PN: US20040 014699 PAGE: 20 opeaske sequence; 24: PN: US20040006029 PAGE: 23 opeaske sequence; 24: PN: WO03106645 PAGE: 73 opeaske folchoarder; 5'-Dimethoxytrityl-2'-O-(2-Methoxyethyl)-N6-benzoyl adenosine; 95: PN: US20040005707 PAGE: 20 opeaske folchoarder
| Eigenskippen beskikber |
| Thermal |
Thermal
| Besit | Wearde | Betingst | Boarne |
| Smeltpunt | 119-121 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosiden, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus
Spectra beskikber
1H NMR
13C NMR
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 31700 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,08 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,43 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,48 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,48 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,45 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,19 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 43000 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 7050 | pH 9; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 2060 | pH 10; Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (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 |
| Mass Intrinsic Solubility | 5,6 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 2,6 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 7,3 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,6 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,6 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,7 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 7,0 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Massasolubiliteit | 1,9 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,2 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,0 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 7,0 x 10-6 g/L | Unbuffered wetter pH 7,00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 7,6 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,6 x 10-8 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,0 x 10-8 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,9 x 10-9 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,7 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,7 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,8 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 9,6 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,6 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,6 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 5,5 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 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 soere Temp: 25 °C | (1) ACD |
| pKa | 1,39±0,10 | Meast Basic Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,31±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 556,9±7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 15 | (1) ACD | |
| H Aksepteurs | 13 | (1) ACD | |
| H Donateurs | 2 | (1) ACD | |
| H Donor / Akseptor 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 Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 148 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
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