Name: Oxythiamine diphosphate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666392
Cas No:10497-04-8
常用名:Oxythiamine diphosphate
IUPAC:4-methyl-3-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl]-5-{2-[(phosphono phosphonato)oxy]ethyl}-1,3-thiazol-3-ium
IUPAC:4-methyl-3-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl]-5-{2-[(phosphono phosphonato)oxy]ethyl}-1,3-thiazol-3-ium
InChI key:FBFAORFKQFQJGN-UHFFFAOYSA-N

分子式:C12H17N3O8P2S
分子量:425.29
氢键供体数 (HBD):3
氢键受体数 (HBA):7
LogP:-4.500523
SMILES:Cc1c(CCOP([O-])(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)[nH]c1=O
SMILES:Cc1c(CCOP([O-])(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)[nH]c1=O

Oxythiamine diphosphate is a competitivethiamine pyrophosphate inhibitor(Ki of 30 nM).

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