50304-44-4 (ApppppA,Adenosine 3'-(hexahydrogen pentaphosphate), P''''→5'-ester with adenosine (9CI))

结构式:
CAS号:
50304-44-4
中文名称:
ApppppA
英文名称:
Adenosine 3'-(hexahydrogen pentaphosphate), P''''→5'-ester with adenosine (9CI)
分子式:
C20H29N10O22P5
分子量:
916.3669

ApppppA(50304-44-4)名称与标识符

名称

英文别名:
P(1),P(5)-Di(adenosine-5'-)pentaphosphate;Adenosine 3'-(hexahydrogen pentaphosphate), 3'.5'-ester with adenosine;Adenosine 3'-(hexahydrogen pentaphosphate), P''''->5'-ester with adenosine;[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate;[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofu;5'-ester with adenosine;adenosine 3'-(hexahydrogen pentaphosphate), 3'→Adenosine 3'-(hexahydrogen pentaphosphate), P''''→5'-ester with adenosine (9CI);LS-175141;adenosine 3'-(hexahydrogen pentaphosphate), 3'-5'-ester with adenosine;50304-44-4;P(1),P(5)-bis(5'-adenosyl)pentaphosphate;Adenosine 3'-(hexahydrogen pentaphosphate), P''''-->5'-ester with adenosine;C20-H29-N10-O22-P5;DTXSID901148513;EINECS 256-528-9;Adenosine 3'-(hexahydrogen pentaphosphate), 3'5'-ester with adenosine;C20H29N10O22P5;ApppppA;

标识符

InChIKey:
FHPHAVQMFVPYLU-XPWFQUROSA-N
Inchi:
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(47-19)2-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)48-14-7(1-31)46-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
SMILES:
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC4C(OC(C4O)N5C=NC6=C(N=CN=C65)N)CO)O)O)N

ApppppA(50304-44-4)物化性质

计算特性

  • 精确分子量 : 916.01459758g/mol
  • 氢键供体数量 : 11
  • 氢键受体数量 : 30
  • 可旋转化学键数量 : 16
  • 同位素质量 : 916.01459758g/mol
  • 重原子数量 : 57
  • 复杂度 : 1700
  • 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) : -9.4
  • 拓扑分子极性表面积 : 481Ų

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