Octotiamine
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Octotiamine
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CAS No:
137-86-0
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Formula:
C23H36N4O5S3
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Chemical Name:
Octotiamine
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Synonyms:
Octanoic acid,6-(acetylthio)-8-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propen-1-yl]dithio]-,methyl ester;Octanoic acid,6-(acetylthio)-8-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propenyl]dithio]-,methyl ester;Neuvitan;Thiamine(7-methoxycarbonyl-3-acetylthioheptyl) disulfide;Octotiamine;S-(3-Acetylthio-7-carbomethoxyheptylthio)thiamine;Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide;TATD;Gerostop;139369-65-6
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CAS No:
Characteristics
212
5.30980
1.1973 (rough estimate)
106-109 °C
722ºC at 760mmHg
390.5ºC
1.5960 (estimate)
Computed Properties
Molecular Weight:544.8
XLogP3:2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:18
Exact Mass:544.18478378
Monoisotopic Mass:544.18478378
Topological Polar Surface Area:212
Heavy Atom Count:35
Complexity:698
Undefined Atom Stereocenter Count:1
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes