101968-93-8 ((3-Phospho-(glyceroyl-gamma-triphosphoroyl-5-adenosine-3-3-phospho)-4-glyceroyl-gamma-triphosphoroyl-5-adenosine)

CAS号:
101968-93-8
英文名称:
3-Phospho-(glyceroyl-gamma-triphosphoroyl-5-adenosine-3-3-phospho)-4-glyceroyl-gamma-triphosphoroyl-5-adenosine
分子式:
C13H21N5O19P4
分子量:
675.222986936569

3-Phospho-(glyceroyl-gamma-triphosphoroyl-5-adenosine-3-3-phospho)-4-glyceroyl-gamma-triphosphoroyl-5-adenosine(101968-93-8)名称与标识符

名称

英文别名:
3-Phospho-(glyceroyl-gamma-triphosphoroyl-5-adenosine-3-3-phospho)-4-glyceroyl-gamma-triphosphoroyl-5-adenosine;oligophosphoglycerol-ATP;3'-O-[(2-carboxy-2-hydroxyethoxy)(hydroxy)phosphoryl]adenosine 5'-(tetrahydrogen triphosphate);3-Phospho-(glyceroyl-gamma-triphosphoroyl-5'-adenosine-3'-3-phospho)-4-glyceroyl-gamma-triphosphoroyl-5'-adenosine;Adenosine 5'-(tetrahydrogen triphosphate), 3'-(2-carboxy-2-hydroxyethyl hydrogen phosphate), pentamer;Opg-ATP;9-{3-O-[(2-Carboxy-2-hydroxyethoxy)(hydroxy)phosphoryl]-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl}-9H-purin-6-amine;101968-93-8;DTXSID80906910;3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid;

标识符

InChIKey:
BVGPWHMILIFADE-NRJACJQQSA-N
Inchi:
1S/C13H21N5O19P4/c14-10-7-11(16-3-15-10)18(4-17-7)12-8(20)9(35-39(26,27)32-1-5(19)13(21)22)6(34-12)2-33-40(28,29)37-41(30,31)36-38(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H,30,31)(H2,14,15,16)(H2,23,24,25)/t5?,6-,8-,9-,12-/m1/s1
SMILES:
P(=O)(O)(OCC(C(=O)O)O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2

3-Phospho-(glyceroyl-gamma-triphosphoroyl-5-adenosine-3-3-phospho)-4-glyceroyl-gamma-triphosphoroyl-5-adenosine(101968-93-8)物化性质

实验特性

  • PSA : 372.19

计算特性

  • 精确分子量 : 674.97823
  • 氢键供体数量 : 9
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 14
  • 同位素质量 : 674.97812145g/mol
  • 重原子数量 : 41
  • 复杂度 : 1140
  • 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) : -7.3
  • 拓扑分子极性表面积 : 372Ų