![C39H37N5O7-adenosin, N-bensoyl-5'-O-O- [Bis (4-metoxifenyl) fenylmetyl] -2'- O-metyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7-adenosin, N-bensoyl-5'-O-O-O-[Bis (4-metoxifenyl) fenylmetyl] -2'- O-metyl- (9CI, ACI) presenterade bild av bilden](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7-adenosin, N-bensoyl-5'-O-O- [Bis (4-metoxifenyl) fenylmetyl] -2'- O-metyl- (9CI, ACI)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 687.74 | - |
| Densitet (förutspådd) | 1,32 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 7,87 ± 0,43 | Mest sura temp: 25 ° C |
Kanoniska leenden 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) c3oc) c = 7C = cc = cc7
Isomer leenden
C(OC[C@H]1O[C@H]([C@H](OC)[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
Tum
InChI=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48-2)21-17-28)50-22-31-33(45)34(49-3)38(51- 31)44-24-42-32-35(40-23-41-36(32)44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40,41,43,46)/t31-,33-,
34-, 38-/m1/s1
Inchi -nyckel
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1 annat namn för detta ämne
N-bensoyl-5'-o-[Bis (4-metoxifenyl) fenylmetyl] -2'-O-metyladenosin (ACI)
Spektra tillgängligt
1H NMR
13C NMR
Massa
Egenskaper tillgängliga
Biologisk
Kemisk
Densitet
Lipinski
Strukturrelaterad
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 47800 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,63 x 105 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2,16 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2,23 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2,23 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 2,18 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,79 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 64900 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 10600 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 3110 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 50200 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 1,71 x 105 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 2,26 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 2,34 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 2,34 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 2,29 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 1,88 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Koc | 68000 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 11200 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 3260 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 6.67 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 7.21 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 7.33 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 7.34 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 7.34 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 7.33 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 7.25 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 6.80 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 6.02 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 5.49 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 7.344 ± 0,723 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 2,7 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,2 x 10-5 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,7 x 10-6 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,8 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,8 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,8 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,8 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,4 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 9,6 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,7 x 10-5 g/L | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,9 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,4 x 10-6 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 3,9 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,8 x 10-8 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 5,4 x 10-9 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,1 x 10-9 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,0 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,0 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 4,0 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,9 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,4 x 10-8 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 8.3 x 10-8 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,8 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,9 x 10-9 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 687.74 | ||
| pka | 7,87 ± 0,43 | Mest sura temp: 25 ° C | (1) ACD |
| pka | 1,39 ± 0,10 | Mest grundläggande temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,32 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 518,5 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 12 | (1) ACD | |
| H acceptorer | 12 | (1) ACD | |
| H givare | 2 | (1) ACD | |
| H givare/acceptor summa | 14 | (1) ACD | |
| inloggning | 7.344 ± 0,723 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 687.74 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 139 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
Spektra tillgängligt
13C NMR
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