C38H37N3O8 noch nicht zugewiesen
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 663.72 | - |
| Dichte (vorhergesagt) | 1,304 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr |
| PKA (vorhergesagt) | 8,27 ± 0,10 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln O = C1NC (= O) n (c = C1C (= O) ncc = 2C = CC = CC2) C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3
Isomeres Lächeln
C (oc [c@h] 1o [c@h] (c [c @@ h] 1o) n2c = c (c (ncc3 = cc = cc = c3) = o) c (= o) nc2 = o) (c4 = cc = c (oc) c = c4) (C5 = C (OC) C (OC) C5) cc = cc = cc = cc = c = c
Inchi
Inchi = 1S/C38H37N3O8/C1-46-29-17-13-27 (14-18-29) 38 (26-11-7-4-8-12-26,28-15-19-30 (47-2) 20-16-28) 48-24-33-32 (42) 21-34 (49-33) 4 1-23-31 (36 (44) 40-37 (41) 45) 35 (43) 39-22-25-9-5-3-6-10-25/H3-20,23,32-34,42H, 21-22,24H2,1-2H, (H, 39,43) (H, 40,44, 44, 445)/T32-)/T32-/32-/32-/32-/32-/32-/32-)/T32-)/T32-)
, 33+, 34+/m0/s1
Inchi -Schlüssel
NZBGRVLZISPURB-LBFZIJHGSA-N
| Eigenschaften verfügbar |
| Biologisch |
| Eigenschaften verfügbar |
| Chemikalie |
| Dichte |
| Lipinski |
| Struktur verwandt |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 5250 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 5250 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 5260 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 5260 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 5250 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 5200 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 4720 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2460 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 466 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 96,9 | 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 | 16000 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 16000 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 15800 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 14400 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7510 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1420 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 296 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.20 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.20 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.20 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| logd | 5.20 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.20 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.19 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.15 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.87 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.15 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 3.46 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 5,198 ± 0,644 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 9,3 x 10-6 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,3 x 10-6 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,3 x 10-6 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,3 x 10-6 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,3 x 10-6 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,3 x 10-6 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,3 x 10-6 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,1 x 10-5 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,0 x 10-5 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,1 x 10-4 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5.1 x 10-4 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,1 x 10-5 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 1,4 x 10-8 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,4 x 10-8 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-8 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 3,0 x 10-8 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-7 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,7 x 10-7 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-8 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molekulargewicht | 663.72 | ||
| PKA | 8,27 ± 0,10 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | -1,66 ± 0,20 | Grundlegendste 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 | 1,304 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 508,6 ± 3,0 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 | 13 | (1) ACD | |
| H Akzeptoren | 11 | (1) ACD | |
| H Spender | 3 | (1) ACD | |
| H Spender/Akzeptorsum | 14 | (1) ACD | |
| logp | 5,198 ± 0,644 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 663.72 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 136 A2 | (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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