C20H23N5O6 adenosien, N-benzoyl-2′-O- (2-methoxyethyl)-(9ci, ACI)
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 429.43 | - |
| Digtheid (voorspel) | 1,53 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
| PKA (voorspel) | 13,15 ± 0,70 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte o = c (nc1 = nc = nc2 = c1n = cn2c3oc (co) c (o) c3occoc) c = 4c = cc = cc4
Isomere glimlag o (ccoc) [c@h] 1 [c @@ h] (o [c@h] (co) [c@h] 1o) n2c = 3c (n = c2) = c (nc (= o) c4 = cc = cc = c4) n = cn3
Duim
Inchi = 1S/C20H23N5O6/C1-29-7-8-30-16-15 (27) 13 (9-26) 31-20 (16) 25-11-23-14-17 (21-10-22-18 (14) 25) 24-19 (28) 12-5-3-2-4-6-12/H2-6,1 0-11,13,15-16,20,26-27H, 7-9H2,1H3, (H, 21,22,24,28)/T13-, 15-, 16-, 20-/M1/S1
Inchi -sleutel
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2 ander name vir hierdie stof
N-benzoyl-2′-o- (2-methoxyethyl) adenosien (ACI); N6-Benzoyl-2′-O- (2-methoxyethyl) adenosien
Spektra beskikbaar
1H NMR
13C NMR
| Eiendom beskikbaar |
| Biologies |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
Biologies
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 3.71 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 14.6 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 20.9 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 21.8 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 21.9 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 21.8 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 21.4 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 17.6 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 6.52 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1.08 | Ph 10; Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| KOC | 53.2 | Ph 1; Temp: 25 ° C | (1) ACD |
| KOC | 210 | Ph 2; Temp: 25 ° C | (1) ACD |
| KOC | 299 | Ph 3; Temp: 25 ° C | (1) ACD |
| KOC | 312 | Ph 4; Temp: 25 ° C | (1) ACD |
| KOC | 314 | Ph 5; Temp: 25 ° C | (1) ACD |
| KOC | 313 | Ph 6; Temp: 25 ° C | (1) ACD |
| KOC | 306 | Ph 7; Temp: 25 ° C | (1) ACD |
| KOC | 253 | Ph 8; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| KOC | 93.5 | Ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 15.5 | Ph 10; Temp: 25 ° C | (1) ACD |
| logd | 1.30 | Ph 1; Temp: 25 ° C | (1) ACD |
| logd | 1.90 | Ph 2; Temp: 25 ° C | (1) ACD |
| logd | 2.05 | Ph 3; Temp: 25 ° C | (1) ACD |
| logd | 2.07 | Ph 4; Temp: 25 ° C | (1) ACD |
| logd | 2.07 | Ph 5; Temp: 25 ° C | (1) ACD |
| logd | 2.07 | Ph 6; Temp: 25 ° C | (1) ACD |
| logd | 2.06 | Ph 7; Temp: 25 ° C | (1) ACD |
| logd | 1.98 | Ph 8; Temp: 25 ° C | (1) ACD |
| logd | 1.54 | Ph 9; Temp: 25 ° C | (1) ACD |
| logd | 0.76 | Ph 10; Temp: 25 ° C | (1) ACD |
| logp | 2.085 ± 0.689 | Temp: 25 ° C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 0,030 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,17 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,0429 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,030 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,029 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,029 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,029 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,029 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,036 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,094 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,60 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,029 g/l | Ongebufferde water pH 6,38; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 7,0 x 10-5 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 3,9 x 10-4 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,00 x 10-4 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7,0 x 10-5 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 6,7 x 10-5 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 6,7 x 10-5 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 6,7 x 10-5 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre oplosbaarheid | 6,8 x 10-5 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 8.3 x 10-5 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2,2 x 10-4 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,4 x 10-3 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 6,7 x 10-5 mol/l | Ongebufferde water pH 6,38; Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 429.43 | ||
| pka | 13,15 ± 0,70 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | 8,80 ± 0,10 | Die meeste basiese temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,53 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 280,3 ± 7,0 cm3/mol | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare bindings | 9 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H -donateurs | 3 | (1) ACD | |
| H Skenker/Acceptor Sum | 14 | (1) ACD | |
| logp | 2.085 ± 0.689 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 429.43 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Pooloppervlakte | 141 A2 | (1) ACD | |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Spektra beskikbaar
1H NMR
13C NMR
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