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3094-09-5 分子结构
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1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

ChemBase编号:120168
分子式:C9H12ClFN2O5
平均质量:282.6533832
单一同位素质量:282.04187739
SMILES和InChIs

SMILES:
n1(C2[C@@H]([C@@H]([C@H](O2)C)O)O)c(=O)[nH]c(=O)c(c1)F.Cl
Canonical SMILES:
C[C@H]1OC([C@@H]([C@@H]1O)O)n1cc(F)c(=O)[nH]c1=O.Cl
InChI:
InChI=1S/C9H11FN2O5.ClH/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16;/h2-3,5-6,8,13-14H,1H3,(H,11,15,16);1H/t3-,5-,6-,8?;/m1./s1
InChIKey:
QLUHBFPFKMSHMP-COAGBBGMSA-N

引用这个纪录

CBID:120168 http://www.chembase.cn/molecule-120168.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
IUPAC传统名
1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3H-pyrimidine-2,4-dione hydrochloride
1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
别名
1-((3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione hydrochloride
Doxifluridine Hydrochloride
CAS号
3094-09-5
PubChem SID
162214521
PubChem CID
51052078

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
PubChem 51052078 external link

理论计算性质

理论计算性质

JChem
Acid pKa 7.6742187  质子受体
质子供体 LogD (pH = 5.5) -1.1717542 
LogD (pH = 7.4) -1.3514775  Log P -1.1688893 
摩尔折射率 51.2248 cm3 极化性 20.08188 Å3
极化表面积 99.1 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

药理学性质 产品相关信息 生物活性(PubChem)
生物活性机理
Prodrug of 5-Fluoro-2,4(1 H ,3 H) -pyrimidinedione expand 查看数据来源
成盐信息
HCl expand 查看数据来源
应用领域
Antineoplastic agent expand 查看数据来源

详细说明

详细说明

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Cook, A.F. et al., J. Med. Chem., 1979, 22, 1330, (synth, pharmacol)
  • Schwarz, B. et al., Coll. Czech. Chem. Comm., 1980, 45, 3217, (synth)
  • Bollag, W. et al., Eur. J. Cancer, 1980, 16, 427, (pharmacol)
  • Scott, J.W. et al., J. Carbohydr., Nucleosides, Nucleotides, 1981, 8, 171, (synth)
  • Kiss, J. et al., Helv. Chim. Acta, 1982, 65, 1522, (synth)
  • Sommadossi, J.P. et al., Cancer Res., 1983, 43, 930, (metab)
  • Kono, A. et al., Chem. Pharm. Bull., 1983, 31, 1666, (hplc)
  • Sommadossi, J.P. et al., Int. Congr. Ser. Excerpta Med., 1984, 647, 108, (pharmacol, metab)
  • Meynial, D. et al., J. Pharm. Pharmacol., 1986, 38, 426, (metab)
  • Au, J.L.S. et al., J. Pharm. Sci., 1987, 76, 699, (metab)
  • Guerrieri, A. et al., J. Chromatogr., 1993, 617, 71, (hplc)
  • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 475
  • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DYE415
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专利

专利

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互联网资源

互联网资源

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