Doxifluridine

HCID 18343CAS 3094-09-5

基本情報

標準SMILES
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey
ZWAOHEXOSAUJHY-ZIYNGMLESA-N
分子式
C9H11FN2O5
平均分子量
246.19 g/mol
単同位体質量
246.06519962

名称と識別子

優先名称
Doxifluridine
IUPAC
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione

名称と別名

doxifluridine5'-Deoxy-5-fluorouridine5-fluoro-5'-deoxyuridineFurtulon3094-09-5Uridine, 5'-deoxy-5-fluoro-Flutron5'-DfurDoxifluridinaDoxifluridinumFulturonDTXSID2022967
名称をさらに表示
Ro 219738Uridine-5'-deoxy-5-fluoro-Ro 21-97385-DFURV1JK16Y2JP1-(beta-D-5-Desoxyribofuranoxyl)-5-fluoruracilNSC-758890RO-219738

データベース識別子

CAS
3094-09-5
PubChem CID
18343
DTXSID
DTXSID2022967
ChEMBL
CHEMBL1130
ChEBI
CHEBI:31521
UNII
V1JK16Y2JP
EC Number
221-440-1
Nikkaji
J7.679A

物性

構造計算による物性

XLogP
-1.7
極性表面積
99.1 Ų
水素結合供与体数
3
水素結合受容体数
6
回転可能結合数
1
重原子数
17

実験および物理化学的性質

Solubility>36.9 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section · 1 件

150.41 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];145.68 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];158.54 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];155.55 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Danger

H226 (16.7%): Flammable liquid and vapor [Warning Flammable liquids];H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H340 (16.7%): May cause genetic defects [Danger Germ cell mutagenicity];H350 (16.7%): May cause cancer [Danger Carcinogenicity];H351 (16.7%): Suspected of causing cancer [Warning Carcinogenicity];H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity];H411 (16.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P318, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.;There are 5 notifications provided by 5 of 6 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (16.7%);Skin Irrit. 2 (33.3%);Skin Sens. 1 (33.3%);Eye Irrit. 2 (33.3%);Acute Tox. 4 (16.7%);STOT SE 3 (16.7%);Muta. 1B (16.7%);Carc. 1B (16.7%);Carc. 2 (16.7%);Repr. 1B (33.3%);Aquatic Chronic 2 (16.7%)

毒性情報

Drug Induced Liver Injury · 4 件

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Doxifluridine

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

化学と産業

薬理情報

MeSH Pharmacological Classification · 3 件

Antimetabolites that are useful in cancer chemotherapy.

Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.

Agents that are used to stimulate appetite. These drugs are frequently used to treat anorexia associated with cancer and AIDS.

Tissue LocationsKidney;Liver
Cellular LocationsCytoplasm
Metabolite PathwaysCapecitabine Action Pathway;Capecitabine Metabolism Pathway

関連反応

8 件

関連ノート

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