![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 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-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Bildes Bild](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 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 Sie: 760 Torr |
| Dichte (vorhergesagt) | 1,35 ± 0,1 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr |
| PKA (vorhergesagt) | 12,51 ± 0,40 | Säurigste 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
Isomerisches Lächeln C (oc [c@h] 1o [c @@] 2 ([c@] ([c @@ h] 1o) (OC = 3N2C = CC (= O) n3) [h]) [h]) (C4 = CC = C (OC) C4) (C5 = C (C (OC) C5) C5) C.
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) 32-17-17-37-37-37-32. 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
Oeillwhcgaicdw-aogfthlwsa-n
2 andere Namen für diese Substanz
(2r, 3r, 3as, 9ar) -2-[Bis (4-methoxyphenyl) phenylmethoxy] -2,3,3a, 9a-tetrahydro-3-hydroxy-6H-furo [2 ', 3': 4.5] oxazolo [3,2-a] pyrimidin-6 (Aci); 6H-Furo [2 ', 3': 4,5] Oxazolo [3,2-A] Pyrimidin-6-One, 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; Nucleoside, Nukleotide & Nukleinsäuren, (2016), 35 (8), 410-425, Caplus
| Spektren verfügbar |
| 1H NMR |
| 13c nmr |
| IR |
| Masse |
Vorhergesagte Eigenschaften
| Eigenschaften verfügbar |
| Biologisch |
| Chemikalie |
| Dichte |
| Lipinski |
| Struktur verwandt |
| Thermal |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 1360 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 1360 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1360 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1350 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Chemikalie
| Eigentum | Wert | Zustand | Quelle |
| Koc | 6080 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6080 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6070 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 6060 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.42 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 4,424 ± 0,618 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 5,8 x 10-4 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,8 x 10-4 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 1,1 x 10-6 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 528.55 | ||
| PKA | 12,51 ± 0,40 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | -4,70 ± 0,60 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
| Dampfdruck | 6,91 x 10-20 Torr | Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,35 ± 0,1 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 389,8 ± 7,0 cm3/mol | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei rotierbare Bindungen | 9 | (1) ACD | |
| Eigentum | Wert | Zustand | Quelle |
| H Akzeptoren | 9 | (1) ACD | |
| H Spender | 1 | (1) ACD | |
| H Spender/Akzeptorsum | 10 | (1) ACD | |
| logp | 4,424 ± 0,618 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 528.55 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 99.1 A2 | (1) ACD | |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Thermal
| Eigentum | Wert | Zustand | Quelle |
| Siedepunkt | 688,2 ± 65,0 ° C. | Drücken Sie: 760 Torr | (1) ACD |
| Enthalpie der Verdampfung | 105,96 ± 3,0 kJ/mol | Drücken Sie: 760 Torr | (1) ACD |
| Flammpunkt | 370,0 ± 34,3 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13c nmr
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