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C31H32N2O8 Uridino, 5′-O- [BIS (4-metoxifenil) fenilmetil] -2′-O-metil- (9c I, ACI)
| Ŝlosilaj fizikaj ecoj | Valoro | Kondiĉo |
| Molekula pezo | 560.60 | - |
| Denseco (antaŭdirita) | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Gazetaro: 760 Torr |
| PKA (antaŭdirita) | 9,39 ± 0,10 | Plej acida temp: 25 ° C |
Kanonikaj ridetoj O = C1C = CN (C (= O) N1) C2OC (COC (C = 3C = CC = CC3) (C4 = CC = C (OC) C = C4) C5 = CC = C (OC) C = C5) C (O) C2OC
Izomeraj ridetoj C (OC [C@H] 1O [C@H] ([C@H] (OC) [C @@ H] 1O) N2C (= O) NC (= O) C = C2) (C3 = CC = C (OC) C = C3) (C4 = CC = C (OC) C = C4) C4) (CC = CC = CC = C (
Inchi
Inchi = 1S/C31H32N2O8/C1-37-23-13-9-21 (10-14-23) 31 (20-7-5-4-6-8-20,22-11-15-24 (38-2) 16-12-22) 40-19-25-27 (35) 28 (39-2-2-29-25-25)
33-18-17-26 (34) 32-30 (33) 36/H4-18,25,27-29,35H, 19H2,1-3H3, (H, 32,34,36)/T25-, 27-, 28-, 29-/M1/S1
Inchi -ŝlosilo
Mfdhavfjdsrpkc-yxinzvnlsa-n
2 Aliaj nomoj por ĉi tiu substanco
5′-O- [BIS (4-metoxifenil) fenilmetil] -2′-O-metilididino (ACI); 5′-O- (4,4′-dimetoxitrityl) -2′-O-metilididino
Spektroj haveblaj
1h NMR
Meso
| Haveblaj havaĵoj |
| Biologia |
| Kemia |
| Denseco |
| Lipinski |
| Rilata strukturo |
Biologia
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Bioconcentra faktoro | 1240 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 1240 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 1240 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 1240 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 1240 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 1240 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 1230 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 1190 | ph 8; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 861 | ph 9; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 238 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Kemia
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| KOC | 5690 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 5690 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 5690 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 5690 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 5690 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 5690 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 5670 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 5450 | ph 8; Temp: 25 ° C | (1) ACD |
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| KOC | 3960 | ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 1100 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.37 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.37 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 4.37 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.37 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.37 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.37 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.37 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.35 | ph 8; Temp: 25 ° C | (1) ACD |
| logd | 4.21 | ph 9; Temp: 25 ° C | (1) ACD |
| logd | 3.66 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 4.372 ± 0,582 | Temp: 25 ° C | (1) ACD |
| Masa intrinseka solvebleco | 3.7 x 10-4 g/L | Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | pH 1; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | pH 2; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | pH 3; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | pH 4; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | pH 5; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | pH 6; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | pH 7; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3,8 x 10-4 g/L | ph 8; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 5.3 x 10-4 g/L | ph 9; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.9 x 10-3 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.7 x 10-4 g/L | Nebuligita akvo pH 6,99; Temp: 25 ° C | (1) ACD |
| Molara intrinseka solvebleco | 6,6 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Molara solvebleco | 6,6 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,8 x 10-7 mol/l | ph 8; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 9.4 x 10-7 mol/l | ph 9; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 3.4 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 6,6 x 10-7 mol/l | Nebuligita akvo pH 6,99; Temp: 25 ° C | (1) ACD |
| Molekula pezo | 560.60 | ||
| PKA | 9,39 ± 0,10 | Plej acida temp: 25 ° C | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Denseco
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Denseco | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Gazetaro: 760 Torr | (1) ACD |
| Molara volumo | 412.9 ± 5.0 cm3/mol | Temp: 20 ° C; Gazetaro: 760 Torr | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Libere rotacieblaj ligoj | 11 | (1) ACD | |
| H Akceptantoj | 10 | (1) ACD | |
| H Donacantoj | 2 | (1) ACD | |
| H donacanto/akceptanta sumo | 12 | (1) ACD | |
| logp | 4.372 ± 0,582 | Temp: 25 ° C | (1) ACD |
| Molekula pezo | 560.60 |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Rilata strukturo
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Polusa surfaco | 116 A2 | (1) ACD | |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Spektroj haveblaj
1h NMR
13C NMR
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