1053-73-2 (3',5'-二磷酸腺苷,3'-Adenylic acid,5'-(dihydrogen phosphate))

CAS号:
1053-73-2
中文名称:
3',5'-二磷酸腺苷
英文名称:
3'-Adenylic acid,5'-(dihydrogen phosphate)
分子式:
C10H15N5O10P2
分子量:
427.201123476028

3',5'-二磷酸腺苷(1053-73-2)名称与标识符

名称

中文别名:
3',5'-二磷酸腺苷;腺苷 3',5'-二磷酸酯;
英文别名:
3'-Adenylic acid,5'-(dihydrogen phosphate);3',5'-ADP;(3S)-3-hydroxy-4-(trimethylammonio)butanoate;adenosine 3',5'-bis(dihydrogen phosphate);Adenosine 3',5'-diphosphate;adenosine 3'-phosphate-5'-phosphate;3',5'-Diphosphoadenosine;3'-Phosphoadenosine-5'-phosphate;3'-Phosphoryl-AMP;A 3P5P;3-5-ADP;phosphoadenosine phosphate;adenosine 3',5'-bisphosphate;[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxyphosphonic acid;3,5-ADP;1hi4;Adenosine 3,5-bis;3,5-Diphosphoadenosine;GTPL1718;A3P5P;5-(dihydrogen phosphate)3'-Adenylic acid;Adenosine 3,5-bisphosphate;adenosine-3'-5'-diphosphate;3'-Phosphoadenylate;C65F80D52U;CHEBI:17985;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methyl dihydrogen phosphate;Q2825485;1o0f;1053-73-2;SCHEMBL42104;1vkj;CHEMBL574817;A3P;DB01812;DTXSID50909413;3'-Adenylic acid, 5'-(dihydrogen phosphate);UNII-C65F80D52U;5-(dihydrogen phosphate) 3-Adenylate;NS00069864;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;3-Phosphoadenosine 5-phosphate;adenosine-3'-5'-bisphosphate;C00054;adenosine 3',5'-bismonophosphate;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid;Adenosine-3'',5''-diphosphoric acid (and/or unspecified salts);adenosine 3',5'-bismonophosphate tetraanion;3',5'-di-O-phosphonatoadenosine;PAP;

标识符

InChIKey:
WHTCPDAXWFLDIH-KQYNXXCUSA-N
Inchi:
1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
SMILES:
P(=O)(O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2

3',5'-二磷酸腺苷(1053-73-2)物化性质

实验特性

  • LogP : -1.16480
  • PSA : 60.36
  • 沸点 : 924.3°Cat760mmHg
  • 闪点 : 512.8°C
  • 溶解度 : 略溶 (14 g/L) (25 ºC),
  • 密度 : 2.49±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 161.10525
  • 氢键供体数量 : 6
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 6
  • 同位素质量 : 427.029
  • 重原子数量 : 27
  • 复杂度 : 632
  • 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 : 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) : _4.6
  • 拓扑分子极性表面积 : 233A^2

3',5'-二磷酸腺苷(1053-73-2)安全信息

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