Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Fluoroadenosine
2-fas · 2-far · nsc30605 · 2-Fluorodenosine · 2-FLUOROADENOSINE · 2-fluoro-adenosin · Adenosine, 2-fluoro- · 2-Fluoroadenosine>2-Fluoroadenosine USP/EP/BP
식별자 및 물리적 특성
| CAS No. | 146-78-1 |
|---|---|
| 분자식 | C10H12FN5O4 |
| 평균 분자량 | 285.23 g/mol |
| 단동위원소 질량 | 285.08733208 g/mol |
| SMILES | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| InChIKey | HBUBKKRHXORPQB-UUOKFMHZSA-N |
| PubChem CID | 8975 |
| ChEMBL | CHEMBL290077 |
| ChEBI | CHEBI:39740 |
| EC No. | 633-923-8 |
| DTXSID | DTXSID70163252 |
화학 및 물리적 성질
| XLogP | -0.6 |
|---|---|
| 극성 표면적 | 140 |
| 수소 결합 공여자 수 | 4 |
| 수소 결합 수용자 수 | 9 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 20 |
| 형식 전하 | 0 |
| 복잡도 | 367 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| LogP(분배 계수) | -0.8 |
| 용해도 | >42.8 [ug/mL] (The mean of the results at pH 7.4)DMSO(약간 용해됨, 초음파 처리), 메탄올(약간 용해됨, 가열, 초음파 처리) |
| 녹는점 | 240 °C (D)(lit.) |
| 끓는 점 | 747.3±70.0 °C(Predicted) |
| 밀도 | 2.17±0.1 g/cm3(Predicted) |
| 굴절률 | -72 ° (C=0.1, EtOH) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 13.05±0.70(Predicted) |
| 색상 | 회백색 |
| InChI | InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | HBUBKKRHXORPQB-UUOKFMHZSA-N |
| SMILES | OC[C@H]1O[C@@H](N2C3C(=C(N=C(F)N=3)N)N=C2)[C@H](O)[C@@H]1O |
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | AU7386000 |
| 독성 | mouse,LD10,unreported,1000ug/kg (1mg/kg),Progress in Medical Chemistry. Vol. 7, Pg. 69, 1970. |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26 |
| 위험 등급 | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
2-Fluoroadenosine (F-Ado) was developed at Southern Research Institute in 1957 as a potential anticancer drug. 2-Fluoroadenosine is not deaminated by adenosine deaminase but metabolized to triphosphate as shown in vitro. The drug was also shown to be a potent inhibitor of lymphocyte-mediated cytolysis.
용도
2-Fluoroadenosine is a fluorinated analog of Adenoside nucleotide. It is used as an intermediate for the drug fludarabine. Fludarabine is a purine analogue and antineoplastic agent. It is a chemotherapy medication used in the treatment of leukemia and lymphoma.