![C47H51FN7O7P adenosin, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphorphor-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethylethyl) phosphorphor midtit] (aci) (aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C47H51FN7O7P adenosin, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphorfore] (aci) med øget billede](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P adenosin, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphorphor-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethylethyl) phosphorphor midtit] (aci) (aci)
CAS -registreringsnummer
136834-22-5
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 875.92 | - |
| PKA (forudsagt) | 7,87 ± 0,43 | 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 = NC = 6C (= NC = NC65) NC (= O) C = 7C = CC = CC7) N (C (C) C) C) C (C) C) C (C) C) C (C) C) C (C) C (C) C (C) C (C) C (C) C (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 = 3C (N = C2) = C (NC (= O) C4 = CC = CC = C4) N = CN3) (C5 = C = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inchi
Inchi = 1s/C47H51FN7O7P/C1-31 (2) 55 (32 (3) 4) 63 (60-27-13-26-49) 62-42-39 (61-46 (40 (42) 48) 54-30-52-41-43 (50-29-51-44 (41) 54) 54-305 (56 ) 33-14-9-7-10-15-33) 28-59-47 (34-16-11-8-12-17-34,35-18-22-37 (57-5) 23-19-35) 36-20-24-38 (58-6) 25-21-36/H7-12,14-25,29-32,39-40,40,4 2,46H, 13,27-28H2,1-6H3, (H, 50,51,53,56)/T39-, 40-, 42-, 46-, 63?/M1/S1
Inchi Key
VccmvpdSlHfcbb-msirfhfksa-n
1 andet navn til dette stof
Adenosin,N-benzoyl -5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl bis (1-methylethyl) fosfor amidit] (9CI)
Tilgængelige egenskaber
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 6590 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,76 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3,43 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 99100 | 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 2590 pH 1; Temp: 25 ° C (1) ACD |
| KOC 69100 PH 2; Temp: 25 ° C (1) ACD |
| KOC 6,96 x 105 pH 3; Temp: 25 ° C (1) ACD |
| KOC 2,16 x 106 pH 4; Temp: 25 ° C (1) ACD |
| KOC 2,70 x 106 pH 5; Temp: 25 ° C (1) ACD |
| KOC 2,71 x 106 pH 6; Temp: 25 ° C (1) ACD |
| KOC 2,23 x 106 pH 7; Temp: 25 ° C (1) ACD |
| KOC 8,20 x 105 pH 8; Temp: 25 ° C (1) ACD |
| Koc 1,35 x 105 pH 9; Temp: 25 ° C (1) ACD |
| KOC 39000 PH 10; Temp: 25 ° C (1) ACD |
| LOGD 6,29 pH 1; Temp: 25 ° C (1) ACD |
| LOGD 7,71 pH 2; Temp: 25 ° C (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logd | 8.71 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 9.20 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 9.30 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 9.30 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 9.22 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.79 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 8.00 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 7.46 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 9,317 ± 0,714 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 3,4 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-3 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,3 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,4 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,4 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,1 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,1 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 6,9 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,5 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,1 x 10-6 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 3,9 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,1 x 10-6 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,5 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,5 x 10-8 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,9 x 10-9 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,9 x 10-9 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,9 x 10-9 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,7 x 10-9 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,3 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,9 x 10-8 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,8 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 4,7 x 10-9 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 875.92 | ||
| PKA | 7,87 ± 0,43 | 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 | 18 | (1) ACD | |
| H acceptorer | 14 | (1) ACD | |
| H donorer | 1 | (1) ACD | |
| H donor/acceptor sum | 15 | (1) ACD | |
| Logp | 9,317 ± 0,714 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 875.92 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendom | Værdi | Tilstandskilde |
| Polært overfladeareal | 169 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
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