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Tandospirone citrate

CAT: 0931-T7412-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T7412-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112457-95-1
Target
5-HT Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Purity
0.999
Bioactivity
Tandospirone citrate (SM-3997 citrate) is a potent and selective 5-HT1A receptor partial agonist (Ki : 27 nM)
Smiles
OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@]12CC[C@]([H])(C1)[C@]1([H])C(=O)N(CCCCN3CCN(CC3)c3ncccn3)C(=O)[C@]21[H]
Molecular Formula
C27H37N5O9
Molecular Weight
575.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

Tandospirone citrate is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an antidepressant and an anxiolytic drug. It contains a tandospirone(1+).

CAS Number112457-95-1
PubChem CID60558
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Molecular FormulaC27H37N5O9
Molecular Weight575.6
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity799
SMILES
C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C21H29N5O2.C6H8O7/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6-7,15-18H,1-2,4-5,8-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-,16+,17+,18-;
InChIKey
DMLGUJHNIWGCKM-DPFKZJTMSA-N
Chemical Structure
2D Structure
2D structure of 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
CAS: 112457-95-1
CID: 60558
Formula: C27H37N5O9
MW: 575.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass575.25912777
Monoisotopic Mass575.25912777
Topological Polar Surface Area202 Ų
Heavy Atom Count41
Formal Charge0
Complexity799
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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