![C41H41N5O8 Adenosien, N-bensoyl-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'- O-(2-metoksiediel)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosien, N-bensoyl-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'- O-(2-metoksiediel)- (9CI, ACI) Uitgestalte beeld](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosien, N-bensoyl-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'- O-(2-metoksiediel)- (9CI, ACI)
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 731,79 | - |
| Smeltpunt (eksperimenteel) | 119-121 °C | - |
| Digtheid (voorspel) | 1,31±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Voorspel) | 7,87±0,43 | Mees suur Temp: 25 °C |
Kanoniese 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
Isomeriese GLIMLAGE
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-sleutel
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Ander name vir hierdie stof
N-Bensoïel-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-(2-metoksiediel)adenosien (ACI); 17: PN: US20030211606 BLADSY: 19 geëis volgorde; 18: PN: US20040005569 BLADSY: 22 geëis volgorde; 20: PN: US20040006030 BLADSY: 23 geëis volgorde; 20: PN: US20040014047 BLADSY: 21 geëis volgorde; 20: PN: US20040014049 BLADSY: 21 geëis volgorde; 21: PN: US20040005570 PAG
E: 20 geëis volgorde; 21: PN: US20040014048 BLADSY: 21 geëis volgorde; 21: PN: US20040014050 BLADSY: 20 geëis volgorde; 22: PN: US20040005565 BLADSY: 17- 22 geëis volgorde; 22: PN: US20040014051 BLADSY: 23 geëis volgorde; 23: PN: US20040 014699 BLADSY: 20 geëis volgorde; 24: PN: US20040006029 BLADSY: 23 geëis volgorde; 24: PN: WO03106645 BLADSY: 73 geëis volgorde; 5'-Dimetoksitritiel-2'-O-(2-Metoksietiel)-N6-bensoyl adenosien; 95: PN: US20040005707 BLADSY: 20 geëis volgorde
| Eiendomme beskikbaar |
| Termies |
Termies
| Eiendom | Waarde | Toestand | Bron |
| Smeltpunt | 119-121 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nukleosiede, Nukleotiede en Nukleïensure, (2018), 37(4), 232-247, CAplus
Spektra beskikbaar
1H KMR
13C KMR
| Eiendomme beskikbaar |
| Biologiese |
| Chemiese |
| Digtheid |
| Lipinski |
| Struktuurverwant |
Biologiese
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 31700 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,08 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,43 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,48 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,48 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,45 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,19 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 43 000 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 7050 | pH 9; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 2060 | pH 10; Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Chemiese
| Eiendom | Waarde | Toestand | Bron |
| 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 Intrinsieke Oplosbaarheid | 5,6 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 2,6 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 7,3 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,6 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,6 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,7 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 7,0 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Massa Oplosbaarheid | 1,9 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,2 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,0 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 7,0 x 10-6 g/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 7,6 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 3,6 x 10-8 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,0 x 10-8 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,9 x 10-9 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,7 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,7 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 7,8 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 9,6 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,6 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,6 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 5,5 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 9,5 x 10-9 mol/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 731,79 | ||
| pKa | 7,87±0,43 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | 1,39±0,10 | Mees Basiese Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,31±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 556,9±7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare verbande | 15 | (1) ACD | |
| H Aanvaarders | 13 | (1) ACD | |
| H Skenkers | 2 | (1) ACD | |
| H Skenker/Aanvaarder Som | 15 | (1) ACD | |
| Eiendom | Waarde | Toestand | Bron |
| logP | 7,109±0,766 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 731,79 |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Polêre Oppervlakte | 148 A2 | (1) ACD | |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikbaar
1H KMR
13C KMR
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