910129-15-6 (5'-脱氧- 5 -氟-N -[(2-甲基丁)羰基]胞苷,5'-Deoxy-5-fluoro-N-(2-methylbutoxy)carbonylcytidine)

CAS号:
910129-15-6
中文名称:
5'-脱氧- 5 -氟-N -[(2-甲基丁)羰基]胞苷
英文名称:
5'-Deoxy-5-fluoro-N-(2-methylbutoxy)carbonylcytidine
分子式:
C15H22FN3O6
分子量:
359.35008764267

5'-脱氧- 5 -氟-N -[(2-甲基丁)羰基]胞苷(910129-15-6)名称与标识符

名称

中文别名:
5'-脱氧- 5 -氟-N -[(2-甲基丁)羰基]胞苷;5´-脱氧-5-氟-N-[(2-甲基丁氧基)羰基]胞苷;2-丁基(1-((2R,3R,4S,5R)-3,4-二羟基-5-甲基四氢呋喃-2-基)-5-氟-2-氧代-1,2-二氢嘧啶-4-基)氨基甲酸甲酯;5''-脱氧-5-氟-N-[(2-甲基丁氧基)羰基]胞苷;卡培他滨USP杂质E;卡培他滨杂质5;卡培他滨杂质D;卡培他滨杂质E;
英文别名:
5'-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine;2-methylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;5?-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine;BCP0008241;Cytidine, 5'-deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]-;UNII-0JD5QG20W5;5′-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine;2-Methylbutyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate;5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)cytidine;2-methylbutyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate;Cytidine, 5'-deoxy-5-fluoro-N-((2-methylbutoxy)carbonyl)-;5′-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine (ACI);910129-15-6;Q27236862;C15H22FN3O6;(2RS)-2-Methylbutyl [1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate;SCHEMBL12302028;5'-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine; 2-Methylbutyl N-[1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate; Capecitabine Imp. D (EP); (2RS)-2-Methylbutyl [1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate; Capecitabine Impurity D;Capecitabine impurity D;DTXSID20238368;(5'-DEOXY-5-FLUORO-N4-(2-METHYL-1-BUTYLOXYCARBONYL)CYTIDINE);0JD5QG20W5;5'-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine (Capecitabine Impurity);DB-338616;5''-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine(CapecitabineImpurity);2-Methylbutyl(1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate;DTXCID40160859;2-METHYLBUTYL N-{1-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-METHYLOXOLAN-2-YL]-5-FLUORO-2-OXOPYRIMIDIN-4-YL}CARBAMATE;CS-0188772;CHEMBL2041683;AS-69552;AKOS016008179;

标识符

MDL:
MFCD18252606
InChIKey:
WBAXSXXYPPILCT-DGHYOTGBSA-N
Inchi:
1S/C15H22FN3O6/c1-4-7(2)6-24-15(23)18-12-9(16)5-19(14(22)17-12)13-11(21)10(20)8(3)25-13/h5,7-8,10-11,13,20-21H,4,6H2,1-3H3,(H,17,18,22,23)/t7?,8-,10-,11-,13-/m1/s1
SMILES:
O[C@@H]1[C@H](O)[C@@H](C)O[C@H]1N1C=C(F)C(NC(=O)OCC(C)CC)=NC1=O

5'-脱氧- 5 -氟-N -[(2-甲基丁)羰基]胞苷(910129-15-6)物化性质

实验特性

  • LogP : 0.62970
  • PSA : 126.40000
  • 熔点 : 62-64°C

计算特性

  • 精确分子量 : 359.14900
  • 氢键供体数量 : 3
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 6
  • 同位素质量 : 359.14926359g/mol
  • 重原子数量 : 25
  • 复杂度 : 596
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.5
  • 拓扑分子极性表面积 : 121

5'-脱氧- 5 -氟-N -[(2-甲基丁)羰基]胞苷(910129-15-6)安全信息

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5'-脱氧- 5 -氟-N -[(2-甲基丁)羰基]胞苷(910129-15-6)合成路线

合成路线:1 步
反应条件:
参考文献:
Synthesis and biological activity evaluation of cytidine-5'-deoxy-5-fluoro-N-[(alkoxy/aryloxy)] carbonyl-cyclic 2',3'-carbonates
Jhansi Rani, V.; Raghavendra, A.; Kishore, P.; Nanda Kumar, Y.; Hema Kumar, K.; et al, European Journal of Medicinal Chemistry, 2012, 54, 690-696
合成路线:1 步
反应条件:
参考文献:
Synthesis and in vivo antitumor activities of capecitabine analogues
Chen, Yuelei; Cen, Junda, Zhongguo Yaowu Huaxue Zazhi, 2004, 14(5), 277-279