113892-17-4 ((9H-Purin-6-amine,9-[[(5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl]methyl]-)

CAS号:
113892-17-4
英文名称:
9H-Purin-6-amine,9-[[(5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl]methyl]-
分子式:
C9H12N5O4P
分子量:
285.196441650391

9H-Purin-6-amine,9-[[(5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl]methyl]-(113892-17-4)名称与标识符

名称

英文别名:
9H-Purin-6-amine,9-[[(5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl]methyl]-;cyclic-9-(3-hydroxy-2-phosphonylmethoxypropyl)adenine;(5S)-5-[(6-amino-9H-purin-9-yl)methyl]-1,4,2-dioxaphosphinan-2-ol 2-oxide;9H-Purin-6-amine, 9-(((5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl)methyl)-;9H-Purin-6-amine, 9-((2-hydroxy-1,4,2-dioxaphosphorinan-5-yl)methyl)-, P-oxide, (S)-;9H-Purin-6-amine, 9-((2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl)methyl)-, (S)-;Chpmpa;Cyclic-hpmpa;(5S)-5-((6-Amino-9H-purin-9-yl)methyl)-2-hydroxy-1,4,2-dioxaphosphinane 2-oxide;Cyclic HPMPA;DTXSID30921234;5-[(6-Amino-9H-purin-9-yl)methyl]-2-hydroxy-1,4,2lambda~5~-dioxaphosphinan-2-one;113892-17-4;9-[[(5S)-2-hydroxy-2-oxo-1,4,2$l^{5}-dioxaphosphinan-5-yl]methyl]purin-6-amine;9-[[(5S)-2-hydroxy-2-oxo-1,4,2lambda5-dioxaphosphinan-5-yl]methyl]purin-6-amine;CHEMBL112159;Cyclic(S)-HPMPA;(5S)-5-[(6-Aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphan-2-one;SCHEMBL10073562;

标识符

InChIKey:
LNUMZUZGQXHRIL-LURJTMIESA-N
Inchi:
1S/C9H12N5O4P/c10-8-7-9(12-3-11-8)14(4-13-7)1-6-2-18-19(15,16)5-17-6/h3-4,6H,1-2,5H2,(H,15,16)(H2,10,11,12)/t6-/m0/s1
SMILES:
P1(CO[C@H](CO1)CN1C=NC2C(N)=NC=NC1=2)(=O)O

9H-Purin-6-amine,9-[[(5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl]methyl]-(113892-17-4)物化性质

实验特性

  • PSA : 125.38

计算特性

  • 精确分子量 : 285.06286
  • 氢键供体数量 : 2
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 2
  • 同位素质量 : 285.06269088g/mol
  • 重原子数量 : 19
  • 复杂度 : 386
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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) : -1.7
  • 拓扑分子极性表面积 : 125Ų