15720-01-1 ((5'-Adenylic acid,2'-O-(5-O-phosphono-b-D-ribofuranosyl)- (9CI))

CAS号:
15720-01-1
英文名称:
5'-Adenylic acid,2'-O-(5-O-phosphono-b-D-ribofuranosyl)- (9CI)
分子式:
C15H23N5O14P2
分子量:
559.315745592117

5'-Adenylic acid,2'-O-(5-O-phosphono-b-D-ribofuranosyl)- (9CI)(15720-01-1)名称与标识符

名称

英文别名:
5'-Adenylic acid,2'-O-(5-O-phosphono-b-D-ribofuranosyl)- (9CI);[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;2'-(5''-phosphoribosyl)-5'-adenosine monophosphate;2-(5''-Phosphoribosyl)-5'-amp;2'-O-(5-O-phosphono-beta-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate);5'-Adenylic acid, 2'-O-(5-O-phosphono-beta-D-ribofuranosyl)-;Ribosyladenosine 5',5''-bis(phosphate);2'-(5'-phosphoribosyl)adenosine 5'-monophosphate;iso-ADP-ribose;2'-(5-phosphoribosyl)adenosine 5'-monophosphate;Q27145757;CHEBI:76110;2'-(1''-ribosyl)adenosine 5',5''-bis(phosphate);Ado(P)-Rib-P;2/'-(5/'/'-Phosphoribosyl)-5/'-adenosine monophosphate;2'-(1'-ribosyl)adenosine 5',5'-bis(phosphate);2'-O-(5-O-phosphono-beta-D-ribofuranosyl)-5'-adenylic acid;Epitope ID:191108;2'-(5''-phosphoribosyl)adenosine 5'-monophosphate;2'-O-[(5'-PHOSPHO)RIBOSYL]ADENOSINE-5'-MONOPHOSPHATE;15720-01-1;2'-(5-phosphoribosyl)-5'-AMP;DTXSID50166226;O(2')-(O(5')-phosphono-beta-D-ribofuranosyl)-[5']adenylic acid;

标识符

InChIKey:
BHIWBSNWEZIHHL-ZQSHOCFMSA-N
Inchi:
1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
SMILES:
P(=O)(O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)O

5'-Adenylic acid,2'-O-(5-O-phosphono-b-D-ribofuranosyl)- (9CI)(15720-01-1)物化性质

实验特性

  • LogP : -2.70150
  • PSA : 311.14000
  • 折射率 : 1.873
  • 沸点 : 1042.7°Cat760mmHg
  • 闪点 : 584.4°C
  • 密度 : 2.43

计算特性

  • 精确分子量 : 559.072
  • 氢键供体数量 : 8
  • 氢键受体数量 : 18
  • 可旋转化学键数量 : 9
  • 同位素质量 : 559.072
  • 重原子数量 : 36
  • 复杂度 : 865
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 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) : _6.1
  • 拓扑分子极性表面积 : 292Ų