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Thiamine Phosphate Chloride

CAT: 1299-RM-T090917-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T090917-01Size:10 mg
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CAS Number
532-40-1
Synonyms
3- ((4-amino-2-methylpyrimidin-5-yl) methyl) -4-methyl-5- (2- (phosphonooxy) ethyl) thiazol-3-ium chloride
Molecular Formula
C12H18N4O4PS Cl
Molecular Weight
345.34 35.45
Target Alternative Name
Thiamine
Product Name Synonym
3- ((4-amino-2-methylpyrimidin-5-yl) methyl) -4-methyl-5- (2- (phosphonooxy) ethyl) thiazol-3-ium chloride

Chemical Information

Thiamine Monophosphate

Thiamine(1+) monophosphate(1-) is an ammonium betaine that is the conjugate base of thiamine(1+) monophosphate arising from the deprotonation of one of the phosphate hydroxy groups. It is a thiamine phosphate, a vitamin B1 and an ammonium betaine. It is a conjugate base of a thiamine(1+) monophosphate. It is a conjugate acid of a thiamine(1+) monophosphate(2-).

CAS Number532-40-1
PubChem CID3382778
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl hydrogen phosphate
Molecular FormulaC12H17N4O4PS
Molecular Weight344.33
XLogP-0.2
Topological Polar Surface Area154
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity410
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-]
InChI
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
InChIKey
HZSAJDVWZRBGIF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thiamine Monophosphate
CAS: 532-40-1
CID: 3382778
Formula: C12H17N4O4PS
MW: 344.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.33
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass344.07081321
Monoisotopic Mass344.07081321
Topological Polar Surface Area154 Ų
Heavy Atom Count22
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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