![C39H46FN4O8p uridin, 5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′-fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphoramidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H46FN4O8P Uridin, 5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′-fluor-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphoramidit] (ACI) indeholdt billede](https://cdn.globalso.com/nvchem/C39H46FN4O8P-Uridine.png)
C39H46FN4O8p uridin, 5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′-fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphoramidit] (ACI)
CAS -registreringsnummer
146954-75-8
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 748,78 | - |
| PKA (forudsagt) | 9,39 ± 0,10 | Mest sure temp: 25 ° C |
Kanoniske smil
N#CCCOP (OC1C (F) C (OC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = C (OC) C = C4) N5C = CC (= O) NC5 = O) N (C (C) C) C (C) C.
Isomere smil
C (OC [C @@ H] 1 [C @@ H] (op (N (C (C) C) C (C) C) OCCC#N) [C @@ H] (F) [C @@ H] (O1) N2C (= O) NC (= O) C = C2) (C3 = CC = C (OC) C = C3) (C4 = CC = C (OC) C = C4) (C5 = CC
Inchi
Inchi = 1S/C39H46FN4O8P/C1-26 (2) 44 (27 (3) 4) 53 (50-24-10-22-41) 52-36-33 (51-37 (35 (36) 40) 43-23-21-34 (45) 42-38 (43) 46) 25-49-39 (28-11 -8-7-9-12-28,29-13-17-31 (47-5) 18-14-29) 30-15-19-32 (48-6) 20-16-30/H7-9,11-21,23,26-27,33,35-37H, 10,24-25H2,1-6H3, (H, 42,45,46)/T3 3-, 35-, 36-, 37-, 53?/M1/S1
Inchi Key
HQHQPAYRJJMYQX-DJTPZYMWSA-N
1 andet navn til dette stof
Uridin, 5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl bis (1-methylethyl) phosphoramidit] (9CI)
Tilgængelige egenskaber
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 457 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3690 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 27700 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 82900 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,04 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,06 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,06 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,02 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 76200 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 22000 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendomsværdi tilstandskilde |
| KOC 592 pH 1; Temp: 25 ° C (1) ACD |
| KOC 4790 pH 2; Temp: 25 ° C (1) ACD |
| KOC 36000 PH 3; Temp: 25 ° C (1) ACD |
| Koc 1,07 x 105 pH 4; Temp: 25 ° C (1) ACD |
| Koc 1,34 x 105 pH 5; Temp: 25 ° C (1) ACD |
| Koc 1,38 x 105 pH 6; Temp: 25 ° C (1) ACD |
| Koc 1,37 x 105 pH 7; Temp: 25 ° C (1) ACD |
| Koc 1,33 x 105 pH 8; Temp: 25 ° C (1) ACD |
| KOC 98800 PH 9; Temp: 25 ° C (1) ACD |
| KOC 28600 PH 10; Temp: 25 ° C (1) ACD |
| logd 4,55 pH 1; Temp: 25 ° C (1) ACD |
| LOGD 5,46 pH 2; Temp: 25 ° C (1) ACD |
| LOGD 6,33 PH 3; Temp: 25 ° C (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logd | 6,81 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 6.91 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 6.92 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 6.92 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.90 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 6,77 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 6.23 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 6,918 ± 0,641 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 2,2 x 10-5 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,1 x 10-3 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 6,3 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 8,2 x 10-5 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,8 x 10-5 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,0 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,0 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 2,9 x 10-8 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,8 x 10-6 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 8,4 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,1 x 10-7 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,7 x 10-8 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,0 x 10-8 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-8 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-8 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,0 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,0 x 10-8 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,4 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-8 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molekylvægt | 748,78 | ||
| PKA | 9,39 ± 0,10 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | 3,45 ± 0,70 | Mest basale temp: 25 ° C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 17 | (1) ACD | |
| H acceptorer | 12 | (1) ACD | |
| H donorer | 1 | (1) ACD | |
| H donor/acceptor sum | 13 | (1) ACD | |
| Logp | 6,918 ± 0,641 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 748,78 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendom | Værdi | Tilstandskilde |
| Polært overfladeareal | 145 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
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