5-플루오로-2'-디옥시유리딘

5-플루오로-2'-디옥시유리딘 · FUDR · FDUR · 5-FLUORODEOXYURIDINE · 5-FUDR · 5-Fluoro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxyMethyl)tetrahydrofuran-2-yl)pyriMidine-2,4(1H,3H)-dione · 5-FLUORO-2-DEOXYURIDINE · 2'-Deoxy-5-fluorouridine

https://huagongshe.com/ko/chemical/5790

식별자 및 물리적 특성

CAS No.	50-91-9
분자식	C9H11FN2O5
평균 분자량	246.19 g/mol
단동위원소 질량	246.06519967 g/mol
SMILES	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey	ODKNJVUHOIMIIZ-RRKCRQDMSA-N
PubChem CID	5790
ChEMBL	CHEMBL917
ChEBI	CHEBI:60761
EC No.	200-072-5
DTXSID	DTXSID3023057
현지명	5-플루오로-2'-디옥시유리딘

화학 및 물리적 성질

XLogP	-1.2
극성 표면적	99.1
수소 결합 공여자 수	3
수소 결합 수용자 수	6
회전 가능 결합 수	2
무거운 원자 수	17
형식 전하	0
복잡도	386
의약품	Pharmaceuticals -> Anti infectives for systemic use -> Antivirals for systemic usePharmaceuticals -> Listed in ZINC15
LogP(분배 계수)	log Kow = -1.16-1.4
냄새	ODORLESS
Color/Form	Crystals from butyl acetateWHITE TO OFF-WHITE SOLID
용해도	1 g in about 4.5 ml isopropanol, about 7.5 ml methanol, about 12 ml alcohol, about 27 ml acetoneinsol in chloroform, ether, and benzene4.08e+01 g/LSoluble to 100 mM in water and to 100 mM in DMSO
Human Drugs	FDA approved drugs -> Active ingredient
Decomposition	When heated to decomposition it emits very toxic fumes of /hydrogen fluoride and nitrogen oxides/.
녹는점	302 to 304 °F (NTP, 1992)150-151 °C150.5 °C148 °C(lit.)
Optical Rotation	Crystals from butyl acetate, mp 150-151 °C. Specific optical rotation at 25 °C for D (sodium) line = -21 deg (c = 2 in water) /alpha-Anomer/Specific optical rotation for D (sodium) line = +37 deg (water)+48.6 deg (DMF)
Physical Description	Inhibits DNA synthesis. (NTP, 1992)Solid
Dissociation Constants	7.44pKa = 7.44 (imide nitrogen)
끓는 점	150 °C
밀도	1.3751 (estimate)
저장 조건	room temp
pKa(산도 계수)	pKa 7.44 (Uncertain)
물리적 상태	가루
색상	흰색에서 거의 흰색
생물학적 소스	synthetic (organic)
용해도	녹는
Merck	14,4112
BRN	2645818
안정성	안정적인. 강한 산화제와 호환되지 않습니다.
주요 응용	소분자 약용
InChI	1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey	ODKNJVUHOIMIIZ-GFCOJPQKSA-N
SMILES	OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O
NIST	Uridine, 2'-deoxy-5-fluoro-(50-91-9)
EPA	Floxuridine (50-91-9)

화학적 성질

White Solid

안전 및 규제

GHS 분류	DangerH301 (96.1%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Floxuridine: Does not have an individual approval but may be used under an appropriate group standard
운송 라벨(DOT)	Corrosive
화재 위험	Flash point data for this chemical are not available, but it is probably combustible. (NTP, 1992)
건강 유해성	ACUTE/CHRONIC HAZARDS: This material is highly toxic by ingestion. (NTP, 1992)
FDA 요건	The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl floxuridine, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
반응성 그룹	Alcohols and Polyols
Air and Water Reactions	No rapid reaction with air. No rapid reaction with water.
Hazard Classes and Categories	Acute Tox. 3 (96.1%)
소화	Fires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
응급 처치	EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
보관 조건	Floxuridine sterile powder should be protected from light and stored at 15-30 °C. In the dry state, floxuridine has an expiration date of 3 years following the date of manufacture. Reconstituted floxuridine injection should be stored at 2-8 °C and used within 2 weeks.

용도

Floxuridine USP is used in Palliative treatment of gastrointestinal adenocarcinoma with liver metastases.

일반 설명

Inhibits DNA synthesis.