114248-23-6 (2',2'-二氟-2'-脱氧尿苷-13C-15N2,1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

CAS号:
114248-23-6
中文名称:
2',2'-二氟-2'-脱氧尿苷-13C-15N2
英文名称:
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
分子式:
C9H10F2N2O5
分子量:
264.182909488678

2',2'-二氟-2'-脱氧尿苷-13C-15N2(114248-23-6)名称与标识符

名称

中文别名:
2´,2´-二氟-2´-脱氧尿嘧啶核苷;(1S-顺式)-3-氨式-环己基羧酸;2,2-二氟-2-脱氧尿苷;2‘,2’-二氟-2‘-脱氧尿苷;2''-脱氧-2'',2''-二氟尿嘧啶核苷;2'-脱氧-2',2'-二氟尿嘧啶核苷;2-脱氧-2,2-二氟尿嘧啶核苷;吉西他滨杂质C;2',2'-二氟-2'-脱氧尿苷;2',2'-二氟-2'-脱氧尿苷-13C-15N2;吉西他滨杂质C 脱氨基杂质;2'-脱氧-2',2'-二氟尿苷;
英文别名:
2’,2’-Difluoro-2’-deoxyuridine;2',2'-Difluoro-2'-deoxyuridine;Gemcitabine Metabolite;Uridine,2'-deoxy-2',2'-difluoro-;Gemcitabine impurity C;2′,2′-Difluoro-2′-deoxyuridine;2′-Deoxy-2′,2′-difluorouridine;2',2'-Difluorodeoxyuridine;2'-Deoxy-2',2'-difluorouridine;2Deoxy-22difluorouridine;2'-Deoxy-2',2'-difluoro-D-uridine;1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione;Uridine, 2'-deoxy-2',2'-difluoro-;Y30D8SIL1I;dFdU;FIRDBEQIJQERSE-QPPQHZFASA-N;1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;AB0071683;Gemcitabine Impurity C (EP);1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione;CHEMBL3526970;114248-23-6;1-[(2R,4R,5R)-3,3-diluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;NS00000346;MFCD00871912;AC-32292;Q27294196;2'-Deoxy-2',2'-difluorouridine; 1-(2-Deoxy-2,2-difluoro-beta-D-erythro-pentofuranosyl)pyrimidin-2,4(1H,3H)-dione; Gemcitabine Hydrochloride Impurity C; Gemcitabine Impurity C; Gemcitabine Impurity C;1-(2-Deoxy-2,2-difluoro-beta-D-erythro-pentofuranosyl)pyrimidin-2,4(1H,3H)-dione;AMY38981;AS-31170;DTXSID50891460;GEMCITABINE HYDROCHLORIDE IMPURITY C [ EP IMPURITY];1-(2-Deoxy-2,2-difluoro-beta-D-erythro-pentofuranosyl)pyrimidin-2,4(1H,3H)-dione (2'-Deoxy-2',2'-difluorouridine);AKOS027326499;CHEBI:174466;1-[(2R,4R,5R)-3,3-DIFLUORO-4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDRO-2-FURANYL]-2,4(1H,3H)-PYRIMIDINEDIONE;PD130775;SCHEMBL94634;UNII-Y30D8SIL1I;1-(2-Deoxy-2,2-difluoro-beta-D-erythro-pentofuranosyl)pyrimidin-2,4(1H,3H)-dione (2?-Deoxy-2?,2?-difluorouridine);J-700291;2'-Deoxy-2',2'-difluorouridine ,97%;2',2'-dFdU;CHEBI:83486;DTXCID101030572;

标识符

MDL:
MFCD00871912
InChIKey:
FIRDBEQIJQERSE-QPPQHZFASA-N
Inchi:
1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1
SMILES:
FC1([C@H](N2C=CC(NC2=O)=O)O[C@H](CO)[C@H]1O)F

2',2'-二氟-2'-脱氧尿苷-13C-15N2(114248-23-6)物化性质

实验特性

  • LogP : -1.57750
  • PSA : 104.55000
  • 熔点 : 50-70 ºC
  • 溶解度 : 微溶 (4.8 g/L) (25 ºC),
  • 密度 : 1.69±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 264.05600
  • 氢键供体数量 : 3
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 2
  • 同位素质量 : 264.05577775g/mol
  • 重原子数量 : 18
  • 复杂度 : 414
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 0
  • 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) : -1.3
  • 拓扑分子极性表面积 : 99.1

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2',2'-二氟-2'-脱氧尿苷-13C-15N2(114248-23-6)合成路线

合成路线:1 步
反应条件:
参考文献:
Operationally Simple Regioselective 5'-Phosphorylation of Unprotected 5-Ethynyl-2'-deoxyuridine Analogues
Hilko, David H.; Bornaghi, Laurent F.; Poulsen, Sally-Ann, Australian Journal of Chemistry, 2020, 73, 1010-1019

2',2'-二氟-2'-脱氧尿苷-13C-15N2(114248-23-6)相关文献

2',2'-二氟-2'-脱氧尿苷-13C-15N2(114248-23-6)参考资料

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