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Thiamine pyrophosphate

CAT: 0127-BUP17496-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17496-01Size:50 mg
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CAS Number
154-87-0
Synonyms
Cocarboxylase, Aneurinepyrophosphoric acid, Thiamine pyrophosphate chloride
Purity
=98%
Smiles
[Cl-].Cc1c(CCOP(O)(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N

Chemical Information

Cocarboxylase (INN:DCF:JAN)

Thiamine(1+) diphosphate chloride is an organic chloride salt of thiamine(1+) diphosphate. It is a vitamin B1 and an organic chloride salt. It contains a thiamine(1+) diphosphate.

CAS Number154-87-0
PubChem CID9068
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate chloride
Molecular FormulaC12H19ClN4O7P2S
Molecular Weight460.77
Topological Polar Surface Area197
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity568
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]
InChI
InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H
InChIKey
YXVCLPJQTZXJLH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cocarboxylase (INN:DCF:JAN)
CAS: 154-87-0
CID: 9068
Formula: C12H19ClN4O7P2S
MW: 460.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.77
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass460.0138218
Monoisotopic Mass460.0138218
Topological Polar Surface Area197 Ų
Heavy Atom Count27
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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