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Vortioxetine Glucose Adduct

CAT: 1596-AR-V06015-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V06015-01Size:10 Units
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CAS Number
2135577-60-3
Synonyms
1-[2-[ (2,4-Dimethylphenyl) thio]phenyl]-4-α-D-glucopyranosylpiperazine
Molecular Formula
C24H32N2O5S
API Name
Vortioxetine

Chemical Information

(2S,3R,4S,5S,6R)-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Number2135577-60-3
PubChem CID130453897
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC24H32N2O5S
Molecular Weight460.6
XLogP2.5
Topological Polar Surface Area122
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity593
SMILES
CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCN(CC3)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI
InChI=1S/C24H32N2O5S/c1-15-7-8-19(16(2)13-15)32-20-6-4-3-5-17(20)25-9-11-26(12-10-25)24-23(30)22(29)21(28)18(14-27)31-24/h3-8,13,18,21-24,27-30H,9-12,14H2,1-2H3/t18-,21-,22+,23-,24+/m1/s1
InChIKey
FUBMKFUYJPOTPC-MWFZDGHISA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4S,5S,6R)-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS: 2135577-60-3
CID: 130453897
Formula: C24H32N2O5S
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass460.20319330
Monoisotopic Mass460.20319330
Topological Polar Surface Area122 Ų
Heavy Atom Count32
Formal Charge0
Complexity593
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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