C17H17N5O5 Adenosine, N-Benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 371.35 | - |
| Smeltpunt (eksperimenteel) | 152 ° C | - |
| Digtheid (voorspel) | 1,70 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
| PKA (voorspel) | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte o = c (nc1 = nc = nc2 = c1n = cn2c3oc (co) c (o) c3o) c = 4c = cc = cc4
Isomeriese glimlagte o [c@h] 1 [c@h] (n2c = 3c (n = c2) = c (nc (= o) c4 = cc = cc = c4) n = cn3) o [c@h] (co) [c@h] 1o
Duim
Inchi = 1s/c17h17n5o5/c23-6-10-12 (24) 13 (25) 17 (27-10) 22-8-20-11-14 (18-7-19-15 (11) 22) 21-16 (26) 9-2-2-1-3-5-9/H1-5,7-8,10,12-13,17, 23-25H, 6H2, (H, 18,19,21,26)/T10-, 12-, 13-, 17-/M1/S1
Inchi -sleutel
Nzdwtkfdauooda-cnemsgbdsa-n
3 Ander name vir hierdie stof
Benzamied, N- (9-ß-D-ribofuranosyl-9H-Purin-6-yl)-(8Ci); N-Benzoyladenosine (ACI); N6-Benzoyladenosine
| Eiendom beskikbaar |
| Termies |
Termies
| Eiendom | Waarde | Toestand | Bron |
| Smeltpunt | 152 ° C | (1) IC | |
(1) Gopalakrishnan, Vidhya; Verrigtinge - Indian Academy of Sciences, Chemical Sciences, (1989), 101 (5), 401-13, Caplus
Spektra beskikbaar
1H NMR
13C NMR
Hetero NMR
IR
| Eiendom beskikbaar |
| Biologies |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
Biologies
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 1.0 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1.83 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.56 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.67 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.68 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.65 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.37 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1.16 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | 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 | 12.6 | Ph 1; Temp: 25 ° C | (1) ACD |
| KOC | 48.2 | Ph 2; Temp: 25 ° C | (1) ACD |
| KOC | 67.3 | Ph 3; Temp: 25 ° C | (1) ACD |
| KOC | 70.1 | Ph 4; Temp: 25 ° C | (1) ACD |
| KOC | 70.3 | Ph 5; Temp: 25 ° C | (1) ACD |
| KOC | 69.5 | Ph 6; Temp: 25 ° C | (1) ACD |
| KOC | 62.2 | Ph 7; Temp: 25 ° C | (1) ACD |
| KOC | 30.5 | Ph 8; Temp: 25 ° C | (1) ACD |
| KOC | 5.54 | Ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 1.22 | Ph 10; Temp: 25 ° C | (1) ACD |
| logd | 0.12 | Ph 1; Temp: 25 ° C | (1) ACD |
| logd | 0.70 | Ph 2; Temp: 25 ° C | (1) ACD |
| logd | 0,85 | Ph 3; Temp: 25 ° C | (1) ACD |
| logd | 0.86 | Ph 4; Temp: 25 ° C | (1) ACD |
| logd | 0.87 | Ph 5; Temp: 25 ° C | (1) ACD |
| logd | 0.86 | Ph 6; Temp: 25 ° C | (1) ACD |
| logd | 0.81 | Ph 7; Temp: 25 ° C | (1) ACD |
| logd | 0.50 | Ph 8; Temp: 25 ° C | (1) ACD |
| logd | -0.24 | Ph 9; Temp: 25 ° C | (1) ACD |
| logd | -0.89 | Ph 10; Temp: 25 ° C | (1) ACD |
| logp | 0,868 ± 0,577 | Temp: 25 ° C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 0,037 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,22 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,056 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,041 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,041 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,037 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,041 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,045 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,089 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,48 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,2 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Massa -oplosbaarheid | 0,041 g/l | Ongebufferde water pH 5,93; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 1.0 x 10-4 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 5,8 x 10-4 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,5 x 10-4 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,1 x 10-4 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,1 x 10-4 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1.0 x 10-4 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,1 x 10-4 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,2 x 10-4 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2,4 x 10-4 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,3 x 10-3 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 6,0 x 10-3 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,1 x 10-4 mol/l | Ongebufferde water pH 5,93; Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 371.35 | ||
| pka | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | 1,39 ± 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 | 1,70 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 217,3 ± 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 | 6 | (1) ACD | |
| H Acceptors | 10 | (1) ACD | |
| H -donateurs | 4 | (1) ACD | |
| H Skenker/Acceptor Sum | 14 | (1) ACD | |
| logp | 0,868 ± 0,577 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 371.35 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Pooloppervlakte | 143 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
| Kode | Gevaarverklaring | Bron |
| H333 | Kan skadelik wees as dit ingeasem word | Kundige saamgestel |
| H303 | Kan skadelik wees as dit ingesluk word | Kundige saamgestel |
| H302 | Skadelik as dit ingesluk word | European Chemical Agency (ECHA) Klassifikasie en etikettering Inventaris - Gemaakte klassifikasie en etikettering - Mees algemene kennisgewings, European Chemical Agency (ECHA) Inventaris en etikettering van inventaris - in kennis gestel van klassifikasie en etikettering - die ernstigste kennisgewings |
Reguleringslys: bereik, TCSI
Vertroulike besigheidsinligting: publiek
| Regulatoriese sinonieme | ||
| Adenosien, n-benzoyl- | Bereik, TCSI | - |
| N- {9-[(2r, 3r, 4s, 5r) -3,4-dihydroxy-5- (hydroxymethyl) oxolan-2-yl] -9H-purin-6-yl} bensamied | Bereik | - |
| N6-Benzoyladenosine | Bereik | - |
Besonderhede per land/internasionale en ander lyste land/streekinligting beskikbaar
Samevatting van die Europese Unie
Voorraadstatus op bereiklys van geregistreerde stowwe
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Reguleringslysnommer EG No: 610-251-3
Taiwan opsomming
Voorraadstatus op TCSI Taiwan -regering Ga
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