137-74-6 ((Benzoylthiamine monophosphate)

CAS号:
137-74-6
英文名称:
Benzoylthiamine monophosphate
分子式:
C19H23N4O6PS
分子量:
466.447883844376

Benzoylthiamine monophosphate(137-74-6)名称与标识符

名称

英文别名:
BENFOTIAMINE;Benphothiamine;Benzoylthiamine monophosphate;S-Benzoylthiamine monophosphate;Betivina;Benzoylthiamine O-monophosphate;Benfotamine;S-Benzoylthiamine O-monophosphate;Neurostop;Tabiomyl;Nitanevril;Biotamin;Vitanevril;Berdi;C19H23N4O6PS;BTMP;Benfotiaminum;Benfotiamina;benfothiamine;Benfotiaminum [INN-Latin];Benfotiamina [INN-Spanish];Thiamine monophosphate benzoyl;N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phos;

标识符

InChIKey:
BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Inchi:
1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-
SMILES:
S(C(C1C=CC=CC=1)=O)/C(/CCOP(=O)(O)O)=C(/C)\N(C=O)CC1=CN=C(C)N=C1N

Benzoylthiamine monophosphate(137-74-6)物化性质

计算特性

  • 氢键供体数量 : 3
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 10
  • 重原子数量 : 31
  • 复杂度 : 697
  • 拓扑分子极性表面积 : 181

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