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![C30H29FN2O7 Uridino, 5′-O- [BIS (4-metoxifenil) Fenilmetil] -2′-Deoxy-2′- Fluoro- (9CI, ACI) prezentita bildo](https://cdn.globalso.com/nvchem/C30H29FN2O7-Uridine.jpg)
C30H29FN2O7 Uridino, 5′-O- [BIS (4-metoxifenil) fenilmetil] -2′-deoksy-2′- Fluoro- (9CI, ACI)
| Ŝlosilaj fizikaj ecoj | Valoro | Kondiĉo |
| Molekula pezo | 548.56 | - |
| Fandpunkto (eksperimenta) | 118-120 ° C | - |
| Denseco (antaŭdirita) | 1.38 ± 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) C2F
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C(=O)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
Inchi
Inchi = 1S/C30H29FN2O7/C1-37-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-19,21-10-14-23 (38-2) 15-11-21) 39-18-24-27 (35) 26 (31) 28 (40-24)
-17-16-25 (34) 32-29 (33) 36/H3-17,24,26-28,35H, 18H2,1-2H3, (H, 32,34,36)/T24-, 26-, 27-, 28-/M1/S1
Inchi -ŝlosilo
Cssfzsszxoccjb-yuloidqlsa-n
1 alia nomo por ĉi tiu substanco
5′-O- [BIS (4-metoxifenil) fenilmetil] -2′-deoxi-2′-fluorouridino (ACI) -2'-deoxi-2 '
Haveblaj havaĵoj
Termika
Termika
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Fandpunkto | 118-120 ° C | (1) CAS | |
(1) Penjarla, Srishylam; Nukleosidoj, Nukleotidoj kaj Nukleaj Acidoj, (2018), 37 (4), 232-247, Caplus
Spektroj haveblaj
1h NMR
13C NMR
| Haveblaj havaĵoj |
| Biologia |
| Kemia |
| Denseco |
| Lipinski |
| Rilata strukturo |
Biologia
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Bioconcentra faktoro | 3580 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 3580 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 3580 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 3580 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 3580 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 3580 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 3570 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 3430 | ph 8; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2500 | ph 9; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 689 | 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 | 12200 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 12200 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 12200 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 12200 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 12200 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 12200 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 12100 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 11700 | ph 8; Temp: 25 ° C | (1) ACD |
| KOC | 8480 | ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 2340 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.98 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.98 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 4.98 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.98 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.98 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.98 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.98 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.96 | ph 8; Temp: 25 ° C | (1) ACD |
| logd | 4.82 | ph 9; Temp: 25 ° C | (1) ACD |
| logd | 4.26 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 4.979 ± 0,563 | Temp: 25 ° C | (1) ACD |
| Masa intrinseka solvebleco | 9.9 x 10-5 g/L | Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | pH 1; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | pH 2; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | pH 3; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | pH 4; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | pH 5; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | pH 6; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | pH 7; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 9.9 x 10-5 g/L | ph 8; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.4 x 10-4 g/l | ph 9; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 5.0 x 10-4 g/L | pH 10; Temp: 25 ° C | (1) ACD |
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Masa solvebleco | 9.9 x 10-5 g/L | Nebuligita akvo pH 7.00; Temp: 25 ° C | (1) ACD |
| Molara intrinseka solvebleco | 1.8 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | ph 8; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 2,5 x 10-7 mol/l | ph 9; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 9.2 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-7 mol/l | Nebuligita akvo pH 7.00; Temp: 25 ° C | (1) ACD |
| Molekula pezo | 548.56 | ||
| 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 | 1.38 ± 0,1 g/cm3 | Temp: 20 ° C; Gazetaro: 760 Torr | (1) ACD |
| Molara volumo | 395,8 ± 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 | 10 | (1) ACD | |
| H Akceptantoj | 9 | (1) ACD | |
| H Donacantoj | 2 | (1) ACD | |
| H donacanto/akceptanta sumo | 11 | (1) ACD | |
| logp | 4.979 ± 0,563 | Temp: 25 ° C | (1) ACD |
| Molekula pezo | 548.56 |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
Rilata strukturo
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Polusa surfaco | 107 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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