thiamine diphosphate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

CAS: 136-08-3

Molecular Formula	`C12H19N4O7P2S+`
Molecular Weight	425.32 g/mol
LogP	-1.2
Topological Polar Surface Area	197.0 A2
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	11
Rotatable Bonds	8
Exact Mass	425.04498
Heavy Atoms	26
Complexity	568.0

Chemical Identifiers

CAS Number	136-08-3
SMILES	`CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O`
InChIKey	`AYEKOFBPNLCAJY-UHFFFAOYSA-O`

📖 Product Overview

thiamine diphosphate (CAS: 136-08-3) is a chemical compound with molecular formula C12H19N4O7P2S+ and molecular weight 425.32 g/mol. Its IUPAC systematic name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate. LogP -1.2 Topological Polar Surface Area 197.0 A2 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 11 Rotatable Bonds 8 Exact Mass 425.04498 Heavy Atoms 26 Complexity 568.0 InChI Key: AYEKOFBPNLCAJY-UHFFFAOYSA-O. SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.

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