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Thiamine disulfide (dinitrate)

CAT: 0804-HY-B2173Size: 1 EachDry Ice: NoHazardous: No
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Description
Thiamine Disulfide Nitrate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
CAS Number
109125-52-2
UNSPSC
12352200
Hazard Statement
H302-H315-H319-H335
Target
Biochemical Assay Reagents
Type
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/thiamine-disulfide-nitrate.html
Solubility
10 mM in DMSO
Smiles
C/C(N(CC1=CN=C(C)N=C1N)C=O)=C(SS/C(CCO)=C(N(CC2=CN=C(C)N=C2N)C=O)\C)/CCO.O[N+]([O-])=O.O[N+]([O-])=O
Molecular Formula
C24H36N10O10S2
Molecular Weight
688.73
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Shipping Conditions
Room temperature
Scientific Category
Biochemical Assay Reagents
Clinical Information
No Development Reported

Chemical Information

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-3-{[(2E)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide; bis(nitric acid)
CAS Number109125-52-2
PubChem CID44630506
IUPAC NameN-[(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;bis(nitric acid)
Molecular FormulaC24H36N10O10S2
Molecular Weight688.7
Topological Polar Surface Area367
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity792
SMILES
CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCO)\CCO)/C)C=O.[N+](=O)([O-])O.[N+](=O)([O-])O
InChI
InChI=1S/C24H34N8O4S2.2HNO3/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;2*2-1(3)4/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30);2*(H,2,3,4)/b21-15+,22-16+;;
InChIKey
MSVPLGIAUQGBIU-VIDIEQDGSA-N
Chemical Structure
2D Structure
2D structure of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-3-{[(2E)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide; bis(nitric acid)
CAS: 109125-52-2
CID: 44630506
Formula: C24H36N10O10S2
MW: 688.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight688.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Exact Mass688.20572973
Monoisotopic Mass688.20572973
Topological Polar Surface Area367 Ų
Heavy Atom Count46
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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CatalogName
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RM-T090942-01Thiamine Disulfide Impurity 2
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