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Cocarboxylase hydrochloride

CAT: 0926-FC165728-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FC165728-01Size:2 g
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CAS Number
23883-45-6
Synonyms
Thiamine trihydrogen pyrophosphate monohydrochloride
Smiles
CC1=C (SC=[N+]1CC2=CN=C (N=C2N) C) CCOP (=O) (O) OP (=O) (O) O.Cl.[Cl-]
Molecular Formula
C12H19N4O7P2S·ClHCl
Molecular Weight
497.23 g/mol
Controlled
No

Chemical Information

Cocarboxylase chloride hydrochloride
CAS Number23883-45-6
PubChem CID198017
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate;chloride;hydrochloride
Molecular FormulaC12H20Cl2N4O7P2S
Molecular Weight497.2
Topological Polar Surface Area197
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity568
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.Cl.[Cl-]
InChI
InChI=1S/C12H18N4O7P2S.2ClH/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);2*1H
InChIKey
QTOYIDGNARHVRO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cocarboxylase chloride hydrochloride
CAS: 23883-45-6
CID: 198017
Formula: C12H20Cl2N4O7P2S
MW: 497.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass495.9904995
Monoisotopic Mass495.9904995
Topological Polar Surface Area197 Ų
Heavy Atom Count28
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 Count3
Compound Is CanonicalizedYes

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