![C42H52N5O9P citidino, N-acetil-5 ′ -O- [bis (4-metoxifenil) fenilmetil] -2 ′ -O- metil-, 3 ′-[2-cianoetil n, n-bis (1- metileto) fosfamido] (accil) (1- metileto) fosfamido (1-metileto)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidine, N-acetil-5 ′ -O- [BIS (4-metoxifenil) Fenilmetil] -2 ′ -O- Metil-, 3 ′-[2-cianoetil N, N-BIS (1-metila) fosfamido] (1-metila) fosfamido.](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine.png)
C42H52N5O9P citidino, N-acetil-5 ′ -O- [bis (4-metoxifenil) fenilmetil] -2 ′ -O- metil-, 3 ′-[2-cianoetil n, n-bis (1- metileto) fosfamido] (accil) (1- metileto) fosfamido (1-metileto)
CAS -registra numero
199593-09-4
| Ŝlosilaj fizikaj ecoj | Valoro | Kondiĉo |
| Molekula pezo | 801.87 | - |
| PKA (antaŭdirita) | 10,18 ± 0,20 | Plej acida temp: 25 ° C |
Kanonikaj ridetoj
N#CCCOP (OC1C (OC (N2C = CC (= NC2 = O) NC (= O) C) C1OC) COC (C = 3C = CC = CC3) (C4 = CC = C (OC) C = C4) C5 = CC = C (OC) C = C5) N (C (C) C (C) C (C) C (C) C (C)
Izomeraj ridetoj
C (OC [C @@ H] 1 [C @@ H] (OP (N (C (C) C) C (C) C) OCCC#N) [C @@ H] (OC) [C @@ H] (O1) N2C (= O) N = C (NC (C) = O) C = C2) (C3 = CC = CC = CC = CC = CC = CC = CC = CC = C3) C = C3 = CC = CC = CC = CC = CC = CC = CC = C3 = CC = CC = = C (OC) C = C4) C5 = CC = CC = C5
Inchi
Inchi = 1S/C42H52N5O9P/C1-28 (2) 47 (29 (3) 4) 57 (54-26-12-24-43) 56-38-36 (55-40 (39 (38) 52-8) 46-25-23-37 (44-30 (5) 48) 45-46) 49-49 (44-30 (5) 48) 44) 46 (46-49 (4) 49 (4) 49 (4) 49 (46-49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 49 (4) 4) 48 (4) 4 (4) 4) 48 (4) 4 (4) 49 (4) 49 (4) 49 (4) 4 (4) 48 (4) 4 (4) 49 (4) 49 (4). -42 (31-13-10-9-11-14-31,32-15-19-34 (50-6) 20-16-32) 33-17-21-35 (51-7) 22-18-33/H9-11,13-23,25,28-29,36,38-40H, 12,26-27H2,19,36,38-40H, 12,26-27H2,19,36,38-40H, 12,26-27H2,19,36,38-20H, 12,26-27H2,19,36,38-20H, 12,26.27H2,19.36,38-26H, 12,26-27H2,19,36,28- H, 44,45,48,49)/T36-, 38-, 39-, 40-, 57?/M1/S1
Inchi -ŝlosilo
Wnwumipfloktez-uaqipllrsa-n
1 alia nomo por ĉi tiu substanco
Citidino,N-acetil -5 ′ -O-[bis (4-metoxifenil) fenilmetil] -2 ′-O-metil-, 3 ′-[2-cianoetil bis (1-metiletil) fosforamidito] (9CI)
Haveblaj havaĵoj
Biologia
Kemia
Lipinski
Rilata strukturo
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Bioconcentra faktoro | 4.77 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 50.1 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 2190 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 21700 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 35700 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 37800 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 37900 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 37300 | ph 8; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 31400 | ph 9; Temp: 25 ° C | (1) ACD |
| Bioconcentra faktoro | 12300 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
| Fonto de Nemovebla Valora Kondiĉo |
| KOC 8.29 pH 1; Temp: 25 ° C (1) ACD |
| KOC 87.1 ph 2; Temp: 25 ° C (1) ACD |
| KOC 3800 ph 3; Temp: 25 ° C (1) ACD |
| KOC 37700 ph 4; Temp: 25 ° C (1) ACD |
| KOC 62000 pH 5; Temp: 25 ° C (1) ACD |
| KOC 65700 ph 6; Temp: 25 ° C (1) ACD |
| KOC 65900 ph 7; Temp: 25 ° C (1) ACD |
| KOC 64700 ph 8; Temp: 25 ° C (1) ACD |
| KOC 54500 ph 9; Temp: 25 ° C (1) ACD |
| KOC 21400 ph 10; Temp: 25 ° C (1) ACD |
| logD 2.43 pH 1; Temp: 25 ° C (1) ACD |
| logD 3.45 pH 2; Temp: 25 ° C (1) ACD |
| LogD 5.09 pH 3; Temp: 25 ° C (1) ACD |
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| logd | 6.09 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 6.30 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 6.33 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 6.33 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 6.32 | ph 8; Temp: 25 ° C | (1) ACD |
| logd | 6.25 | ph 9; Temp: 25 ° C | (1) ACD |
| logd | 5.84 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 6.329 ± 0.771 | Temp: 25 ° C | (1) ACD |
| Masa intrinseka solvebleco | 1.8 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.4 G/L | pH 1; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 0,14 g/L | pH 2; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.1 x 10-3 g/L | pH 3; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 3.2 x 10-4 g/L | pH 4; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.9 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.8 x 10-4 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.8 x 10-4 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.8 x 10-4 g/l | ph 8; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 2.2 x 10-4 g/L | ph 9; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 5,6 x 10-4 g/L | pH 10; Temp: 25 ° C | (1) ACD |
| Masa solvebleco | 1.8 x 10-4 g/l | Nebuligita akvo pH 7.00; Temp: 25 ° C | (1) ACD |
| Molara intrinseka solvebleco | 2.3 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.8 x 10-3 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 1.7 x 10-4 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 3.9 x 10-6 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 4.0 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 2.4 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 2.3 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 2.3 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 2.3 x 10-7 mol/l | ph 8; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 2.8 x 10-7 mol/l | ph 9; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 7,0 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molara solvebleco | 2.3 x 10-7 mol/l | Nebuligita akvo pH 7.00; Temp: 25 ° C | (1) ACD |
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Molekula pezo | 801.87 | ||
| PKA | 10,18 ± 0,20 | Plej acida temp: 25 ° C | (1) ACD |
| PKA | 3,57 ± 0,20 | Plej Baza Temp: 25 ° C | (1) ACD |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
| Posedaĵo | Valoro | Kondiĉo | Fonto |
| Libere rotacieblaj ligoj | 18 | (1) ACD | |
| H Akceptantoj | 14 | (1) ACD | |
| H Donacantoj | 1 | (1) ACD | |
| H donacanto/akceptanta sumo | 15 | (1) ACD | |
| logp | 6.329 ± 0.771 | Temp: 25 ° C | (1) ACD |
| Molekula pezo | 801.87 |
(1) Kalkulita uzante Programaron de Altnivela Kemio-Disvolviĝo (ACD/LABS) V11.02 (© 1994-2023 ACD/Labs)
| Posedaĵo | Valoro | Kondiĉa fonto |
| Polusa surfaco | 167 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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