식별자 및 물리적 특성
| CAS No. | 75607-67-9 |
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| 분자식 | C10H13FN5O7P |
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| 평균 분자량 | 365.21 g/mol |
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| 단동위원소 질량 | 365.05366261 g/mol |
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| SMILES | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O |
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| InChIKey | GIUYCYHIANZCFB-FJFJXFQQSA-N |
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| PubChem CID | 30751 |
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| ChEMBL | CHEMBL1096882 |
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| ChEBI | CHEBI:63599 |
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| EC No. | 616-242-0 |
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| DTXSID | DTXSID2023060 |
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화학 및 물리적 성질
| XLogP | -3.1 |
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| 극성 표면적 | 186 |
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| 수소 결합 공여자 수 | 5 |
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| 수소 결합 수용자 수 | 12 |
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| 회전 가능 결합 수 | 4 |
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| 무거운 원자 수 | 24 |
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| 형식 전하 | 0 |
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| 복잡도 | 514 |
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| LogP(분배 계수) | -2.8 |
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| 용해도 | 2.97e+00 g/LWater 9.2 (mg/mL)pH 4 buffer 27.6 (mg/mL)pH 9 buffer 57 (mg/mL) |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| 녹는점 | 260 °C |
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| Optical Rotation | (c = 0.5, H2O) [a]21D = 12 ± 2° |
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| Physical Description | Solid |
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| Stability/Shelf Life | Bulk: Based on HPLC analysis, the sample is stable for at least one month when stored as the bulk chemical at room temperature and 60 °C.
Solution: A 2 mg/mL aqueous solution is stable for at least 48 hours at room temperature and laboratory illumination (HPLC). |
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| Collision Cross Section | 168.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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안전 및 규제
| GHS 분류 | DangerH341 (97.6%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]P203, P260, P264, P270, P280, P318, P319, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 82 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Muta. 2 (97.6%) |
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| 노출 경로 | Bioavailability is 55% following oral administration. |
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| 독성 요약 | Fludarabine phosphate is rapidly dephosphorylated to 2-fluoro-ara-A and then phosphorylated intracellularly by deoxycytidine kinase to the active triphosphate, 2-fluoro-ara-ATP. This metabolite appears to act by inhibiting DNA polymerase alpha, ribonucleotide reductase and DNA primase, thus inhibiting DNA synthesis. The mechanism of action of this antimetabolite is not completely characterized and may be multi-faceted. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Fludarabine phosphatevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
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| Toxicity Data | Mouse(iv): LD50: 1236 mg/kg |
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