| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 17 | Yes |
Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine
(+)-5-Fluoro-2'-deoxyuridine, 99+%
5-Fluoro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
5-Fluoro-2'-deoxyuridine, 98+%
5-Fluorodeoxyuridine; 50-91-9; C11736; Floxuridine
50-91-9; D04197; FUDR (TN); Floxuridine (USP/INN)
floxiridina; floxuridine; floxuridinum
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -1.72 | -4.38 | -16.24 | 3 | 7 | 0 | 105 | 246.194 | 2 | ↓ |
| Hi High (pH 8-9.5) | -1.26 | -7.12 | -54.96 | 2 | 7 | -1 | 108 | 245.186 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 148 - 153 | Acros Organics |
| Melting_Point | 148-151? | Alfa-Aesar |
| Melting_Point | 148-151° | Alfa-Aesar |
| MP | 149 - 151 | Enamine Building Blocks |
| MP | 149-150° | Matrix Scientific |
| MP | 149...151 | Enamine Building Blocks |
| MP | 150 | TCI |
| BP | 150° | Fluorochem |
| ALOGPS_SOLUBILITY | 4.08e+01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| Purity | 99% | Matrix Scientific |
| Target | DNA/RNA Synthesis | Selleck Chemicals |
| UniProt Database Links | EST1_PIG; TYSY_YEAST; YJJG_ECO57; YJJG_ECOLI | ChEBI |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H301: Toxic if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H341: Suspected of causing genetic defects | Acros Organics |
| Warnings | IRRITANT, TOXIC | Matrix Scientific |
| P phrase | P310: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P310: Immediately call a POISON CENTER or doctor/physician; P281: Use personal protective equipment as required; P202: Do not handle until all safety precautions have been read and understood; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P2 | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/38: Irritating to eyes and skin.; R68: Possible risks of irreversible effects. | Acros Organics |
| Warnings | Toxic/Irritant | Matrix Scientific |
| PUBCHEM_PATENT_ID | WO1998017781A1 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.74 | Binding ≤ 10μM |
| Z50472-2-O | Toxoplasma Gondii (cluster #2 Of 4), Other | Other | 960 | 0.50 | Functional ≤ 10μM |
| Z80005-1-O | 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other | Other | 600 | 0.51 | Functional ≤ 10μM |
| Z80064-6-O | CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other | Other | 17 | 0.64 | Functional ≤ 10μM |
| Z80136-1-O | FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 9 | 0.66 | Functional ≤ 10μM |
| Z80156-6-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other | Other | 12 | 0.65 | Functional ≤ 10μM |
| Z80164-4-O | HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other | Other | 180 | 0.56 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 5 | 0.68 | Functional ≤ 10μM |
| Z80208-1-O | L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other | Other | 9 | 0.66 | Functional ≤ 10μM |
| Z80682-9-O | A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other | Other | 9740 | 0.41 | Functional ≤ 10μM |
| Z81247-7-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other | Other | 8500 | 0.42 | Functional ≤ 10μM |
| Z81252-9-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other | Other | 210 | 0.55 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 0.4 | 0.77 | Binding ≤ 1μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 0.4 | 0.77 | Binding ≤ 10μM |
| Z80005 | Z80005 | 3T3 (Fibroblast Cells) | 1000 | 0.49 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 9740 | 0.41 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 17 | 0.64 | Functional ≤ 10μM |
| Z80136 | Z80136 | FM3A (Breast Carcinoma Cells) | 9.4 | 0.66 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 110 | 0.57 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 12 | 0.65 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 180 | 0.56 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 0.63 | 0.76 | Functional ≤ 10μM |
| Z80208 | Z80208 | L5178Y (Lymphoma Cells) | 15 | 0.64 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 210 | 0.55 | Functional ≤ 10μM |
| Z50472 | Z50472 | Toxoplasma Gondii | 1130 | 0.49 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Pyrimidine biosynthesis |
