C9H11FN2O5 Uridine, 2'-deoksy-2'-fluoro- (7CI, 8CI, 9CI, ACI)
CAS Registry Number
784-71-4
H228
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 246.19 | - |
| Smeltpunt (eksperiminteel) | 149-150 °C | - |
| Tichtheid (foarsein) | 1,63±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 9,39±0,10 | Meast soere Temp: 25 °C |
Canonical SMILES
O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2F
Isomere SMILES
F[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C(=O)NC(=O)C=C2
InChI
InChI= 1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4, 6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1
InChI Key
UIYWFOZZIZIZEEKJ-XVFCMESISA-N
4 Oare nammen foar dizze stof
2'-Deoxy-2'-fluorouridine (ACI);1-(2-Deoksy-2-fluoro-β-D-ribofuranosyl)uracil;2'-Fluoro-2'-deoxyuridine;2′ -Fluor-uridine
Eigenskippen beskikber
Optysk en ferstruit
Thermal
| Besit | Wearde | Betingst | Boarne |
| Optical Rotatory Power | +52 graden | Oplosmiddel: wetter;λ: 589,3 nm;Temperatuer: 20 °C | (1) CAS |
(1) Codington, John F.;Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
| Besit | Wearde | Betingst Boarne |
| Smeltpunt | 149-150 °C | (1) IK |
| Smeltpunt | Sjoch folsleine tekst | (2) CAS |
| Smeltpunt | Sjoch folsleine tekst | (3) IK |
(1) Mercer, John R.;Journal of Medicinal Chemistry, (1989), 32(6), 1289-94, CAplus
(2) Codington, John F.;Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
(3) Van Aerschot, A.;Bulletin des Societes Chimiques Belges, (1989), 98(12), 937-41, CAplus
Spectra beskikber
1H NMR
13C NMR
Hetero NMR
IR
Mis
Raman
UV en sichtber
Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10;Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Koc | 12.1 | pH 1;Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 2;Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 3;Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 4;Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 5;Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 6;Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 7;Temp: 25 °C | (1) ACD |
| Koc | 11.6 | pH 8;Temp: 25 °C | (1) ACD |
| Koc | 8.45 | pH 9;Temp: 25 °C | (1) ACD |
| Koc | 2.33 | pH 10;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 1;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 2;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 3;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 4;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 5;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 6;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 7;Temp: 25 °C | (1) ACD |
| logD | -0.56 | pH 8;Temp: 25 °C | (1) ACD |
| logD | -0,70 | pH 9;Temp: 25 °C | (1) ACD |
| logD | -1.25 | pH 10;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logP | -0.538±0.456 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4,9 g/l | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,2 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 6,9 g/l | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 25 g/l | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | Unbuffered wetter pH 5,53;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 0,020 mol/l | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 3;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 5;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,028 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,10 mol/l | pH 10;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | Unbuffered wetter pH 5,53;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 246.19 | ||
| pKa | 9,39±0,10 | Meast soere Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,63±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 150,8±5,0 cm3/mol | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 4 | (1) ACD | |
| H Aksepteurs | 7 | (1) ACD | |
| H Donateurs | 3 | (1) ACD | |
| H Donor / Akseptor Sum | 10 | (1) ACD | |
| logP | -0.538±0.456 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 246.19 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst Boarne |
| Polar Surface Area | 99.1 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
| Code Hazard Statement Boarne | |
| H228 Brandbaar fêst | European Chemical Agency (ECHA) Klassifikaasje en Labeling Ynventarisaasje - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Ynventarisaasje fan klassifikaasje en etikettering - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
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