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Thiamine pyrophosphate

CAT: 0862-GV8106-5gSize: 5 gDry Ice: NoHazardous: No
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CAT#:0862-GV8106-5gSize:5 g
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CAS Number
154-87-0
EC Number
205-836-1
MDL Number
MFCD00038740
HS Code
29362200
Purity
95.00%
Molecular Formula
C12H19ClN4O7P2S
Molecular Weight
460.77
Storage Conditions
-20°C
Hazardous Class
Not hazardous

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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M19751-01Thiamine pyrophosphate
T4874-01Thiamine pyrophosphate chloride
HY-113076R-01Thiamine pyrophosphate (Standard)
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HY-E70624Thiamine pyrophosphate tetrahydrate
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