2-(α-Hydroxyethyl)thiamine diphosphate
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2-(α-Hydroxyethyl)thiamine diphosphate
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CAS No:
10055-47-7
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Formula:
C14H23N4O8P2S
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Chemical Name:
2-(α-Hydroxyethyl)thiamine diphosphate
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Synonyms:
Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-;Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-(2-hydroxyethyl)-4-methyl-,5-(trihydrogen pyrophosphate);Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-,P,P′-dioxide;3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium;2-(α-Hydroxyethyl)thiamine diphosphate
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CAS No:
Description
Solid
2-(1-hydroxyethyl)thiamine diphosphate is a thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety. It is a thiamine phosphate and a 1,3-thiazolium cation. It is a conjugate acid of a 2-(1-hydroxyethyl)thiamine diphosphate(2-).
Computed Properties
Molecular Weight:469.37
XLogP3:-1.6
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:9
Exact Mass:469.07118387
Monoisotopic Mass:469.07118387
Topological Polar Surface Area:217
Heavy Atom Count:29
Formal Charge:1
Complexity:643
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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