C44H49N5O7Si Adenosin, N-Benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)
Schlësselphysikalesch Eegeschaften | Wäert | Zoustand |
Molekulargewiicht | 787,98 | - |
Dicht (virausgesot) | 1,23±0,1 g/cm3 | Temperatur: 20 °C; Drock: 760 Torr |
pKa (Virausbezunnen) | 7,87±0,43 | Säurege Temperatur: 25 °C |
Kanonesch Laachen
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
Isomeresch Laachen
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(3) 8)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 Schlëssel
DAZIGOPASNJPCJ-GNECSJIWSA-N
2 Aner Nimm fir dës Substanz
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
Spektren verfügbar
1H NMR
Hetero-NMR
Verfügbar Immobilien |
Biologesch |
Chemesch |
Dicht |
Lipinski |
Strukturbezunnen |
Biologesch
Immobilie | Wäert | Zoustand | Quell |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 1; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 2; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1,00 x 106 | pH 9; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 5,41 x 105 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
Immobilie | Wäert | Zoustand | Quell |
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 |
Immobilie | Wäert | Zoustand | Quell |
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 intrinsesch Léislechkeet | 1,1 x 10⁻⁶ g/L | Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 4,8 x 10⁻⁶ g/L | pH 1; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 1,4 x 10⁻⁶ g/L | pH 2; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 1,1 x 10⁻⁶ g/L | pH 3; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 1,0 x 10⁻⁶ g/L | pH 4; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 1,0 x 10⁻⁶ g/L | pH 5; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 1,0 x 10⁻⁶ g/L | pH 6; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 1,3 x 10⁻⁶ g/L | pH 7; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 3,5 x 10-6 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 2,2 x 10-5 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 7,6 x 10-5 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
Masselöslechkeet | 1,3 x 10⁻⁶ g/L | Ongepuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
Molar intrinsesch Léislechkeet | 1,4 x 10⁻⁶ mol/L | Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 6,1 x 10⁻⁶ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 1,8 x 10⁻⁶ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 1,4 x 10⁻⁶ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 1,3 x 10⁻⁶ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 1,3 x 10⁻⁶ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
Immobilie | Wäert | Zoustand | Quell |
Molar Löslechkeet | 1,3 x 10⁻⁶ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 1,6 x 10⁻⁶ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 4,5 x 10-9 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 2,8 x 10⁻⁶ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 9,6 x 10-8 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
Molar Löslechkeet | 1,6 x 10⁻⁶ mol/L | Ongepuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
Molekulargewiicht | 787,98 | ||
pKa | 7,87±0,43 | Säurege Temperatur: 25 °C | (1) ACD |
pKa | 1,39±0,10 | Basis Temperatur: 25 °C | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
Immobilie | Wäert | Zoustand | Quell |
Dicht | 1,23±0,1 g/cm3 | Temperatur: 20 °C; Drock: 760 Torr | (1) ACD |
Molare Volumen | 639,5±7,0 cm3/mol | Temperatur: 20 °C; Drock: 760 Torr | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Immobilie | Wäert | Zoustand | Quell |
Fräi rotéierbar Bindungen | 14 | (1) ACD | |
H-Akzeptoren | 12 | (1) ACD | |
H Spender | 2 | (1) ACD | |
H Donateur/Akzeptant Zomm | 14 | (1) ACD | |
logP | 10,291±0,708 | Temperatur: 25 °C | (1) ACD |
Molekulargewiicht | 787,98 |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturbezunnen
Immobilie | Wäert | Zoustand | Quell |
Polarfläche | 139 A2 | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13C-NMR