4546-72-9 (N-苯甲酰基-2'-脱氧腺苷,N6-Benzoyl-2'-deoxyadenosine)

CAS号:
4546-72-9
中文名称:
N-苯甲酰基-2'-脱氧腺苷
英文名称:
N6-Benzoyl-2'-deoxyadenosine
分子式:
C17H17N5O4
分子量:
355.347983121872

N-苯甲酰基-2'-脱氧腺苷(4546-72-9)名称与标识符

名称

中文别名:
N-苯甲酰基-2'-脱氧腺苷;N-苯甲酰基-2'-脱氧腺甙;N-苯甲酰腺苷;N-苯甲酰基-2 -脱氧腺苷;N-苯甲酰基-2’-脱氧腺苷;N-苯甲酰基-2''-脱氧腺苷;
英文别名:
N-Benzoyl-2'-deoxy-adenosine;4-(Benzoylamino)-1-(2-deoxy-beta-L-erythro-pentofuranosyl)-2(1H)-pyrimidinone;N-Benzoyl-2’-deoxy-adenosine;N-Benzoyl-2'-deoxyadenosine;N6-Benzoyl-2'-deoxyadenosine;6-N-Benzoyl-2'-deoxyadenosine;6N-benzoyldeoxyadenosine;AC1M6XCH;AC1Q3TGJ;AG-G-83810;Benzoyl-chloracetyl-amin;benzoyl-chloroacetyl-amine;CTK5D5669;N-(2-Chloro-acetyl)-benzamide;N-(2-chloroethanoyl)benzamide;N-(chloroacetyl)benzamide;N6-benzoyldeoxyadenosine;N-benzoyl-2-chloroacetamide;N-benzoyl-chloroacetamide;N-chloroacetyl-benzamide;SureCN3627085;N-Benzoyl-2-Deoxy-Adenosine;4546-72-9;SCHEMBL264408;N(6)-benzoyl-2'-deoxyadenosine;DTXSID80196516;N6--Benzoyl-2'-deoxyadenosine hydrate;N6 -benzoyl-2'-deoxyadenosine;BP-58689;AC-32160;DS-14590;B3101;AKOS015999137;NS00031532;N-Benzoyl-2 inverted exclamation mark -deoxy-adenosine;PIXHJAPVPCVZSV-YNEHKIRRSA-N;CS-W011841;N-[9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]purin-6-yl]benzamide;Adenosine, N-benzoyl-2'-deoxy-;N-(9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide;6-n-benzoyldeoxyadenosine;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]benzamide;N-(9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-furan-2-yl)-9H-purin-6-yl)benzamide;N-Benzoyldeoxyadenosine;A826809;HG1037;C17H17N5O4;AMY31044;EINECS 224-903-6;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;MFCD00009628;305808-19-9;DTXCID20119007;

标识符

MDL:
MFCD00009628
InChIKey:
PIXHJAPVPCVZSV-YNEHKIRRSA-N
Inchi:
1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1
SMILES:
O1[C@H](CO)[C@H](C[C@@H]1N1C=NC2C(NC(C3C=CC=CC=3)=O)=NC=NC1=2)O

N-苯甲酰基-2'-脱氧腺苷(4546-72-9)物化性质

实验特性

  • LogP : 0.79230
  • PSA : 122.39
  • 水溶性 : Soluble in water (slightly), and methanol (20 mg/ml).
  • 沸点 : No data available
  • 熔点 : 120-122C
  • 闪点 : No data available
  • 颜色与性状 : Pale-yellow to Yellow-brown Solid
  • 密度 : 1.61

计算特性

  • 精确分子量 : 355.12821
  • 氢键供体数量 : 3
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 5
  • 同位素质量 : 355.128054
  • 重原子数量 : 26
  • 复杂度 : 504
  • 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) : 0.2
  • 拓扑分子极性表面积 : 122

N-苯甲酰基-2'-脱氧腺苷(4546-72-9)安全信息

N-苯甲酰基-2'-脱氧腺苷(4546-72-9)国际标准相关数据

EINECS:
224-903-6

N-苯甲酰基-2'-脱氧腺苷(4546-72-9)海关数据

海关编码:
29349990

N-苯甲酰基-2'-脱氧腺苷(4546-72-9)推荐厂家 更多厂家(29)