![C39H37N5O7 Adenosin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9CI, ACI) Ausgewähltes Bild](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9CI, ACI)
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 687,74 | - |
| Dichte (vorhergesagt) | 1,32 ± 0,1 g/cm3 | Temperatur: 20 °C;Drücken: 760 Torr |
| pKa (vorhergesagt) | 7,87 ± 0,43 | Die sauerste Temperatur: 25 °C |
Kanonisches Lächeln 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
Isomeres LÄCHELN
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
InChI
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-Schlüssel
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Anderer Name für diesen Stoff
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosin (ACI)
Spektren verfügbar
1H-NMR
13C-NMR
Masse
Eigenschaften verfügbar
Biologisch
Chemisch
Dichte
Lipinski
Strukturbezogen
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 47800 | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,63 x 105 | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 2,16 x 105 | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 2,23 x 105 | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 2,23 x 105 | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 2,18 x 105 | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1,79 x 105 | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 64900 | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 10600 | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 3110 | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigentum | Wert | Zustand | Quelle |
| Koc | 50200 | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Koc | 2,26 x 105 | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Koc | 2,29 x 105 | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Koc | 68000 | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Koc | 11200 | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Koc | 3260 | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| logD | 6,67 | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| logD | 7.21 | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| logD | 7.33 | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| logD | 7.34 | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| logD | 7.34 | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| logD | 7.33 | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| logD | 7.25 | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| logD | 6,80 | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| logD | 6.02 | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| logD | 5.49 | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| logP | 7,344 ± 0,723 | Temperatur: 25 °C | (1) ACD |
| Massenintrinsische Löslichkeit | 2,7 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,2 x 10-5 g/L | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 3,7 x 10-6 g/L | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/L | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/L | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/L | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-6 g/L | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 3,4 x 10-6 g/L | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 9,6 x 10-6 g/L | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,7 x 10-5 g/L | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,9 x 10-4 g/L | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 3,4 x 10-6 g/L | Ungepuffertes Wasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molare intrinsische Löslichkeit | 3,9 x 10-9 mol/L | Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,8 x 10-8 mol/L | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 5,4 x 10-9 mol/L | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 4,1 x 10-9 mol/L | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 4,0 x 10-9 mol/L | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 4,0 x 10-9 mol/L | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 4,0 x 10-9 mol/L | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 4,9 x 10-9 mol/L | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/L | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 8,3 x 10-8 mol/L | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,8 x 10-7 mol/L | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 4,9 x 10-9 mol/L | Ungepuffertes Wasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 687,74 | ||
| pKa | 7,87 ± 0,43 | Die sauerste Temperatur: 25 °C | (1) ACD |
| pKa | 1,39 ± 0,10 | Grundtemperatur: 25 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,32 ± 0,1 g/cm3 | Temperatur: 20 °C;Drücken: 760 Torr | (1) ACD |
| Molares Volumen | 518,5 ± 7,0 cm3/mol | Temperatur: 20 °C;Drücken: 760 Torr | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei drehbare Anleihen | 12 | (1) ACD | |
| H-Akzeptoren | 12 | (1) ACD | |
| H-Spender | 2 | (1) ACD | |
| H-Geber/Akzeptor-Summe | 14 | (1) ACD | |
| logP | 7,344 ± 0,723 | Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 687,74 |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturbezogen
| Eigentum | Wert | Zustand | Quelle |
| Polaroberfläche | 139 A2 | (1) ACD | |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H-NMR
Spektren verfügbar
13C-NMR
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