C9H11FN2O5 Uridine, 2' -deoxy-2' -fluoro- (7CI, 8CI, 9CI, ACI)
CAS Registry Number
784-71-4 ib
H228
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 246.19 Nws | - |
| Melting Point (Kev sim) | 149-150 ° C | - |
| Density (Tswv Ntuj) | 1.63 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 9.39 ± 0.10 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2F
Isomeric 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
UIYWFOZZIZEEKJ-XVFCMESISA-N
4 Lwm Lub Npe rau Cov Khoom no
2' -Deoxy-2' -fluorouridine (ACI); 1-(2-Deoxy-2-fluoro- β -D-ribofuranosyl) uracil; 2'-Fluoro-2' -deoxyuridine; 2'-Fluoro-uridine
Cov khoom muaj
Optical thiab Scattering
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Optical Rotatory zog | +52 deg | Cov kuab tshuaj: dej; 589.3nm ;ua. Kub: 20 ° C | (1) CAS |
(1) Codington, John F.; Phau ntawv Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
| Khoom | Tus nqi | Cov xwm txheej Source |
| Melting Point | 149-150 ° C | (1) IB |
| Melting Point | Saib Daim Ntawv Qhia Tag Nrho | (2) CAS |
| Melting Point | Saib Daim Ntawv Qhia Tag Nrho | (3) IB |
(1) Mercer, John R.; Phau ntawv Journal of Medicinal Chemistry, (1989), 32(6), 1289-94, CAplus
(2) Codington, John F.; Phau ntawv 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 muaj
1 H NMR
13 C NMR
Hetero NMR
IR
Pawg
Raman
UV thiab Visible
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1.0 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 12.1 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 12.1 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 12.1 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 12.1 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 12.1 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 12.1 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 12.1 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 11.6 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 8.45 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 2.33 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 1; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 2; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 3; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 4; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 5; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 6; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 7; Kub: 25 ° C | (1) ACD |
| logD | -0.56 | pH 8; Kub: 25 ° C | (1) ACD |
| logD | -0.70 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| logD | -1.25 | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logP | -0.538 ± 0.456 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 4.9 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.2 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 6.9 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 25 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | Unbuffered Dej pH 5.53; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 0.020 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.028 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.10 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | Unbuffered Dej pH 5.53; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 246.19 Nws | ||
| pKa | 9.39 ± 0.10 | Feem ntau acidic kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.63 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 150.8 ± 5.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 4 | (1) ACD | |
| H Txais | 7 | (1) ACD | |
| H Pub | 3 | (1) ACD | |
| H Pub/Acceptor Sum | 10 | (1) ACD | |
| logP | -0.538 ± 0.456 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 246.19 Nws |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 99.1a 2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
| Code Hazard Statement Source | |
| H228 Flammable khoom | European Chemical Agency (ECHA) Classification & Labelling Cov Khoom Muag - Cov ntawv ceeb toom kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
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