3506-17-0 ((Cytidine5'-(trihydrogen diphosphate), P'®5-ester with D-ribitol (9CI))

CAS号:
3506-17-0
英文名称:
Cytidine5'-(trihydrogen diphosphate), P'®5-ester with D-ribitol (9CI)
分子式:
C14H25N3O15P2
分子量:
537.306926488876

Cytidine5'-(trihydrogen diphosphate), P'®5-ester with D-ribitol (9CI)(3506-17-0)名称与标识符

名称

英文别名:
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate;5-ester with D-ribitol (9CI);Cytidine5'-(trihydrogen diphosphate), P'®SCHEMBL22098796;CDP-L-ribitol;cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate};C00789;CDP 5-ester with D-ribitol;DTXSID70188561;Q27098341;Cdp ribitol;CDP-ribitol;Cytidine diphosphate ribitol;V2V;3506-17-0;CDPribitol;cytidine 5'-{3-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate};CHEBI:16022;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentyl dihydrogen diphosphate (non-preferred name);Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol;

标识符

InChIKey:
DPJKHFICSGCNIR-HRENORGGSA-N
Inchi:
1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1
SMILES:
P(=O)(O)(OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O

Cytidine5'-(trihydrogen diphosphate), P'®5-ester with D-ribitol (9CI)(3506-17-0)物化性质

计算特性

  • 精确分子量 : 537.07609109g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 12
  • 同位素质量 : 537.07609109g/mol
  • 重原子数量 : 34
  • 复杂度 : 886
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 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) : -6.5
  • 拓扑分子极性表面积 : 292Ų

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