![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-Tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-Tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Ausgewähltes Bild](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-Tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 528,55 | - |
| Schmelzpunkt (experimentell) | 129,5–130 °C | - |
| Siedepunkt (vorhergesagt) | 688,2 ± 65,0 °C | Drücken: 760 Torr |
| Dichte (vorhergesagt) | 1,35 ± 0,1 g/cm3 | Temperatur: 20 °C; Drücken: 760 Torr |
| pKa (vorhergesagt) | 12,51 ± 0,40 | Die sauerste Temperatur: 25 °C |
Kanonisches Lächeln O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeres LÄCHELT C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H] )(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7- 19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI-Schlüssel
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Andere Namen für diesen Stoff
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4 ,5]Oxazolo[3,2-a]pyrimidin-6-on (ACI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a -
Tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Eigenschaften verfügbar |
| Thermal |
Thermal
| Eigentum | Wert | Zustand | Quelle |
| Schmelzpunkt | 129,5–130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus
| Spektren verfügbar |
| 1H-NMR |
| 13C-NMR |
| IR |
| Masse |
Vorhergesagte Eigenschaften
| Eigenschaften verfügbar |
| Biologisch |
| Chemisch |
| Dichte |
| Lipinski |
| Strukturbezogen |
| Thermal |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 1360 | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 1360 | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 1350 | 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 | 6080 | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Koc | 6070 | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Koc | 6060 | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,424 ± 0,618 | Temperatur: 25 °C | (1) ACD |
| Massenintrinsische Löslichkeit | 5,8 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/L | Ungepuffertes Wasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molare intrinsische Löslichkeit | 1,1 x 10-6 mol/L | Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 1; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 2; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 3; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 4; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 5; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 6; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 7; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 8; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 9; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | pH-Wert 10; Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/L | Ungepuffertes Wasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 528,55 | ||
| pKa | 12,51 ± 0,40 | Die sauerste Temperatur: 25 °C | (1) ACD |
| pKa | -4,70 ± 0,60 | Grundtemperatur: 25 °C | (1) ACD |
| Dampfdruck | 6,91 x 10-20 Torr | Temperatur: 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 | 1,35 ± 0,1 g/cm3 | Temperatur: 20 °C; Drücken: 760 Torr | (1) ACD |
| Molares Volumen | 389,8 ± 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 | 9 | (1) ACD | |
| Eigentum | Wert | Zustand | Quelle |
| H-Akzeptoren | 9 | (1) ACD | |
| H-Spender | 1 | (1) ACD | |
| H-Geber/Akzeptor-Summe | 10 | (1) ACD | |
| logP | 4,424 ± 0,618 | Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 528,55 |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturbezogen
| Eigentum | Wert | Zustand | Quelle |
| Polaroberfläche | 99,1 A2 | (1) ACD | |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Eigentum | Wert | Zustand | Quelle |
| Siedepunkt | 688,2 ± 65,0 °C | Drücken: 760 Torr | (1) ACD |
| Verdampfungsenthalpie | 105,96 ± 3,0 kJ/mol | Drücken: 760 Torr | (1) ACD |
| Flammpunkt | 370,0 ± 34,3 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H-NMR
13C-NMR
![C36H39N5O8 Guanosin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C33H35N3O8 Cytidin, N-Acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C44H53FN7O8 Guanosin, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -desoxy-2′ – fluor-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N, N-Bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H41N5O8 Adenosin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine-300x300.jpg)
![C34H39N3O8 Cytidin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C48H54N7O8P Adenosin, N-Benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)