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Sulbutiamine

CAT: 0931-T5913-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T5913-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3286-46-2
Target
Antioxidant, Others, Endogenous Metabolite
Related Pathways
Oxidation-Reduction, Metabolism, Others
Purity
0.9947
Bioactivity
Sulbutiamine (Bisibuthiamine) is an antioxidant that act by inhibiting oxidative stress induced retinal ganglion cell death.
Smiles
CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(/C)N(CC1=C(N)N=C(C)N=C1)C=O)=C(\C)N(CC1=C(N)N=C(C)N=C1)C=O
Molecular Formula
C32H46N8O6S2
Molecular Weight
702.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sulbutiamine

Bisibuthiamine is an aminopyrimidine.

CAS Number3286-46-2
PubChem CID3002120
IUPAC Name[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate
Molecular FormulaC32H46N8O6S2
Molecular Weight702.9
XLogP2.7
Topological Polar Surface Area247
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Heavy Atom Count48
Formal Charge0
Complexity1050
SMILES
CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCOC(=O)C(C)C)\CCOC(=O)C(C)C)/C)C=O
InChI
InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+
InChIKey
CKHJPWQVLKHBIH-GPAWKIAZSA-N
Chemical Structure
2D Structure
2D structure of Sulbutiamine
CAS: 3286-46-2
CID: 3002120
Formula: C32H46N8O6S2
MW: 702.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight702.9
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Exact Mass702.29817356
Monoisotopic Mass702.29817356
Topological Polar Surface Area247 Ų
Heavy Atom Count48
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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