Thiamine Disulfide

Category	Endogenous Metabolite
CAS	67-16-3
Description	Thiamine, also called as vitamin B1, is used in combination with other B vitamins to regulate important functions of the cardiovascular system, endocrine system, and digestive system.

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Synonyms	thiamine disulfide\|67-16-3\|NCGC00181294-01\|DSSTox_CID_26890\|DSSTox_RID_81993\|DSSTox_GSID_46890\|SCHEMBL397373\|CHEMBL3188440\|DTXSID6046890\|Tox21_112773\|CAS-67-16-3\|DB-054994
IUPAC Name	N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide
Molecular Weight	562.72
Molecular Formula	C24H34N8O4S2
Canonical SMILES	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C
InChI	InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15+,22-16+
InChIKey	GFEGEDUIIYDMOX-YHARCJFQSA-N
Melting Point	177 °C
Purity	> 95%
Solubility	In vitro: 10 mM in DMSO
Appearance	White to off-white (Solid)
Storage	4°C, protect from light, stored under nitrogen * In solvent : -80°C 6 months; -20°C 1 month (protect from light, stored under nitrogen)
Complexity	767
Exact Mass	562.21444394
In Vitro	Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and Metabolic profiles of drugs.
PSA	235.28000
Target	HIV; Endogenous Metabolite
XLogP3-AA	-0.5