![C44H49N5O7Si Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H49N5O7Si Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'- O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI) Udvalgt billede](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine.jpg)
C44H49N5O7Si Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 787,98 | - |
| Tæthed (forudsagt) | 1,23±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr |
| pKa (forudsagt) | 7,87±0,43 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
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)C3O[Si](C)(C)C(C)(C)C)C=7C=CC= CC7
Isomere SMIL
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[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/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(38)49-28-47-36-39(45-27- 46-40(36)49)48-41(51)29-14-10-8-11-15-2 9)26-54-44(30-16-12-9-13-17-30,31 -18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42 ,50H,26H2,1-7H3,(H,
45,46,48,51)/t35-,37-,38-,42-/m1/s1
InChI nøgle
DAZIGOPASNJPCJ-GNECSJIWSA-N
2 Andre navne for dette stof
N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]adenosin (ACI); N6-benzoyl-5'-O-(4,4'-dimethoxytrityl)-2'-O-(tert-butyldimethylsilyl)adenosin
Spectra tilgængelige
1H NMR
Hetero NMR
| Egenskaber til rådighed |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5,41 x 105 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 2,01 x 106 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 6,87 x 106 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 9,08 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 9,38 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 9,39 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 9,19 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 7,53 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 2,73 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 4,48 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 1,31 x 105 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 9,62 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 10.15 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 10.27 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 10.29 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 10.29 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 10.28 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 10.19 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 9,75 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 8,97 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 8,43 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 10,291±0,708 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 1,1 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,8 x 10-6 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,4 x 10-6 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-6 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,0 x 10-6 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,0 x 10-6 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,0 x 10-6 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-6 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,5 x 10-6 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 7,6 x 10-5 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-6 g/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 1,4 x 10-9 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,1 x 10-9 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-9 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-9 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,3 x 10-9 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,3 x 10-9 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,3 x 10-9 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-9 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,5 x 10-9 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,8 x 10-8 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 9,6 x 10-8 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-9 mol/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 787,98 | ||
| pKa | 7,87±0,43 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 1,39±0,10 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,23±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr | (1) ACD |
| Molar volumen | 639,5±7,0 cm3/mol | Temp: 20°C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 14 | (1) ACD | |
| H Acceptorer | 12 | (1) ACD | |
| H Donorer | 2 | (1) ACD | |
| H Donor/Acceptorsum | 14 | (1) ACD | |
| logP | 10,291±0,708 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 787,98 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polar overfladeareal | 139 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
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