C44H49N5O7SI adenosin, N-benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O-[(1,1-dimethylethyl) dimethylsilyl]-(9CI, ACI)
Nøgle fysiske egenskaber | Værdi | Tilstand |
Molekylvægt | 787,98 | - |
Densitet (forudsagt) | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
PKA (forudsagt) | 7,87 ± 0,43 | Mest sure temp: 25 ° C |
Kanoniske smil
O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3O [Si] (C) (C) C (C) (C) C) C = 7C = CC = CC7
Isomere smil
C (OC [C@H] 1O [C@H] ([C@H] (O [SI] (C (C) (C) C) (C) C) [C @@ H] 1O) N2C = 3C (N = C2) = C (n C (= O) C4 = CC = CC = C4) N = CN3) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inchi
Inchi = 1S/C44H49N5O7SI/C1-43 (2,3) 57 (6,7) 56-38-37 (50) 35 (55-42 (38) 49-28-47-36-39 (45-27-46-40 (36) 49) 48-41 (51) 29-14-10-8-8-8-8-8-8-8110 9) 26-54-44 (30-16-12-9-13-17-30,31-18-22-33 (52-4) 23-19-31) 32-20-24-34 (53-5) 25-21-32/H8-25,27-28,35,37-38,42,50H, 26H2,1-7H3, (H, 27-28,35,37-38,42,50H, 26H2,1-7H3, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (H, (
45,46,48,51)/T35-, 37-, 38-, 42-/m1/s1
Inchi Key
Dazigopasnjpcj-Gnecsjiwsa-n
2 andre navne på dette stof
N-benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl] adenosin (ACI); N6-Benzoyl-5′-O- (4,4′-dimethoxytrityl) -2′-O- (tert-butyldimethylsilyl) adenosin
Spektre tilgængelige
1H NMR
Hetero NMR
Tilgængelige egenskaber |
Biologisk |
Kemisk |
Densitet |
Lipinski |
Strukturrelateret |
Biologisk
Ejendom | Værdi | Tilstand | Kilde |
Biokoncentrationsfaktor | 1,00 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
Biokoncentrationsfaktor | 1,00 x 106 | 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 | 1,00 x 106 | pH 9; Temp: 25 ° C. | (1) ACD |
Biokoncentrationsfaktor | 5,41 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
Ejendom | Værdi | Tilstand | Kilde |
Koc | 2,01 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
Koc | 6,87 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
Koc | 9.08 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
Koc | 9,38 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
Koc | 9,39 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
Koc | 9.19 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
Koc | 7,53 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
Ejendom | Værdi | Tilstand | Kilde |
Koc | 2,73 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
Koc | 4,48 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
Koc | 1,31 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
logd | 9.62 | pH 1; Temp: 25 ° C. | (1) ACD |
logd | 10.15 | pH 2; Temp: 25 ° C. | (1) ACD |
logd | 10.27 | pH 3; Temp: 25 ° C. | (1) ACD |
logd | 10.29 | pH 4; Temp: 25 ° C. | (1) ACD |
logd | 10.29 | pH 5; Temp: 25 ° C. | (1) ACD |
logd | 10.28 | pH 6; Temp: 25 ° C. | (1) ACD |
logd | 10.19 | pH 7; Temp: 25 ° C. | (1) ACD |
logd | 9,75 | pH 8; Temp: 25 ° C. | (1) ACD |
logd | 8.97 | pH 9; Temp: 25 ° C. | (1) ACD |
logd | 8.43 | pH 10; Temp: 25 ° C. | (1) ACD |
Logp | 10.291 ± 0,708 | Temp: 25 ° C. | (1) ACD |
Masse iboende opløselighed | 1,1 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 4,8 x 10-6 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 1,4 x 10-6 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 1,1 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 1,0 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 1,0 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 1,0 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 1,3 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 3,5 x 10-6 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 2,2 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 7,6 x 10-5 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
Masseopløselighed | 1,3 x 10-6 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
Molær iboende opløselighed | 1,4 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 6,1 x 10-9 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 1,8 x 10-9 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 1,4 x 10-9 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 1,3 x 10-9 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 1,3 x 10-9 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
Ejendom | Værdi | Tilstand | Kilde |
Molær opløselighed | 1,3 x 10-9 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 1,6 x 10-9 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 4,5 x 10-9 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 2,8 x 10-8 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 9,6 x 10-8 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
Molær opløselighed | 1,6 x 10-9 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
Molekylvægt | 787,98 | ||
PKA | 7,87 ± 0,43 | Mest sure temp: 25 ° C | (1) ACD |
PKA | 1,39 ± 0,10 | Mest basale temp: 25 ° C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
Ejendom | Værdi | Tilstand | Kilde |
Densitet | 1,23 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
Molvolumen | 639,5 ± 7,0 cm3/mol | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
Ejendom | Værdi | Tilstand | Kilde |
Frit roterbare obligationer | 14 | (1) ACD | |
H acceptorer | 12 | (1) ACD | |
H donorer | 2 | (1) ACD | |
H donor/acceptor sum | 14 | (1) ACD | |
Logp | 10.291 ± 0,708 | Temp: 25 ° C. | (1) ACD |
Molekylvægt | 787,98 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
Ejendom | Værdi | Tilstand | Kilde |
Polært overfladeareal | 139 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR