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Thiamine diphosphate analog 1

CAT: 0931-T19579-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T19579-01Size:25 mg
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CAS Number
2606-90-8
Target
Others
Related Pathways
Others
Bioactivity
Thiamine diphosphate analog 1, an analog of Thiamine diphosphate (the active form of vitamin B1 and a universal cofactor in key cellular pathways), mirrors the structure and potentially the function of its prototype.
Smiles
O=P(O)(O)OP(=O)(O)OCCC=1SC=NC1C
Molecular Formula
C6H11NO7P2S
Molecular Weight
303.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-Methyl-5-oxyethyl Thiazol Diphosphate Ammonium Salt
CAS Number2606-90-8
PubChem CID101707421
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl phosphono hydrogen phosphate
Molecular FormulaC6H11NO7P2S
Molecular Weight303.17
XLogP-1.2
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity347
SMILES
CC1=C(SC=N1)CCOP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C6H11NO7P2S/c1-5-6(17-4-7-5)2-3-13-16(11,12)14-15(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H2,8,9,10)
InChIKey
UFUUMZHATZTWCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-5-oxyethyl Thiazol Diphosphate Ammonium Salt
CAS: 2606-90-8
CID: 101707421
Formula: C6H11NO7P2S
MW: 303.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.17
XLogP3-1.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass302.97314686
Monoisotopic Mass302.97314686
Topological Polar Surface Area154 Ų
Heavy Atom Count17
Formal Charge0
Complexity347
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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