![C41H41N5O8 Adenosin, N-benzoyl-5′-O- [BIS (4-methoxyphenyl) phenylmethyl] -2′- O- (2-methoxyethyl)-(9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosin, N-benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O- (2-methoxyethyl)-(9CI, ACI) Fremhævede billede](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosin, N-benzoyl-5′-O- [BIS (4-methoxyphenyl) phenylmethyl] -2′- O- (2-methoxyethyl)-(9CI, ACI)
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 731.79 | - |
| Smeltepunkt (eksperimentelt) | 119-121 ° C. | - |
| Densitet (forudsagt) | 1,31 ± 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) C3OCCOC) C = 7C = CC = CC7
Isomere smil
C (OC [C@H] 1O [C@H] ([C@H] (OCCOC) [C @@ H] 1O) N2C = 3C (N = C2) = C (NC (= 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/C41H41N5O8/C1-49-22-23-52-36-35 (47) 33 (54-40 (36) 46-26-44-34-37 (42-25-43-38 (34) 46) 45-39 (48) 27-10-6-4-7-1-27) 24-53 41 (28-12-8-5-9-13-28,29-14-18-31 (50-2) 19-15-29) 30-16-20-32 (51-3) 21-17-30/H4-21,25-26,33,35-36,40,47h, 22-24H2,1-3H3, (H, 42,43,45,48)/T33-, 35-, 36-, 40-/m1/s1
Inchi Key
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 andre navne på dette stof
N-benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′-O- (2-methoxyethyl) adenosin (ACI); 17: PN: US20030211606 Side: 19 hævdede sekvens; 18: PN: US20040005569 Side: 22 hævdede sekvens; 20: PN: US20040006030 Side: 23 hævdede sekvens; 20: PN: US20040014047 Side: 21 hævdede sekvens; 20: PN: US20040014049 Side: 21 hævdede sekvens; 21: PN: US20040005570 PAG
E: 20 krævede sekvens; 21: PN: US20040014048 Side: 21 hævdede sekvens; 21: PN: US20040014050 Side: 20 hævdede sekvens; 22: PN: US20040005565 Side: 17- 22 hævdede sekvens; 22: PN: US20040014051 Side: 23 hævdede sekvens; 23: PN: US20040 014699 Side: 20 hævdede sekvens; 24: PN: US20040006029 Side: 23 hævdede sekvens; 24: PN: WO03106645 Side: 73 hævdede sekvens; 5′-dimethoxytrityyl-2′-O- (2-methoxyethyl) -N6-benzoyl adenosin; 95: PN: US20040005707 Side: 20 hævdede sekvens
| Tilgængelige egenskaber |
| Termisk |
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Smeltepunkt | 119-121 ° C. | (1) Cas | |
(1) Penjarla, Srishylam; Nukleosider, nukleotider og nukleinsyrer, (2018), 37 (4), 232-247, Caplus
Spektre tilgængelige
1H NMR
13c NMR
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 31700 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,08 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,43 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,48 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,48 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,45 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.19 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 43000 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 7050 | pH 9; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 2060 | 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 | 37400 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 1,28 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 1,69 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 1,74 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 1,74 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 1,71 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 1,40 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 50700 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 8320 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 2430 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.44 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 6.97 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.09 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.11 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 7.11 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 7.10 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 7.01 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.57 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 5.78 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 5.25 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 7.109 ± 0,766 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 5,6 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,6 x 10-5 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 7,3 x 10-6 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,8 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,6 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,6 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,7 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 7,0 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Masseopløselighed | 1,9 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,2 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,0 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 7,0 x 10-6 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 7,6 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,6 x 10-8 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,0 x 10-8 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,9 x 10-9 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,7 x 10-9 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,7 x 10-9 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,8 x 10-9 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 9,6 x 10-9 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,6 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 5,5 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 9,5 x 10-9 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 731.79 | ||
| 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 | 1,31 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 556,9 ± 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 | 15 | (1) ACD | |
| H acceptorer | 13 | (1) ACD | |
| H donorer | 2 | (1) ACD | |
| H donor/acceptor sum | 15 | (1) ACD | |
| Ejendom | Værdi | Tilstand | Kilde |
| Logp | 7.109 ± 0,766 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 731.79 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 148 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
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