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Donitriptan Mesylate

CAT: 0931-T27196-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T27196-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
200615-15-2
Target
Others, 5-HT Receptor
Related Pathways
GPCR/G Protein, Neuroscience, Others
Bioactivity
Donitriptan Mesylate, a 5-HT1B/1D agonist, is used potentially for the treatment of migraines.
Smiles
N#CC1=CC=C(C=C1)N2CCN(C(=O)COC=3C=CC=4NC=C(C4C3)CCN)CC2.O=S(=O)(O)C
Molecular Formula
C24H29N5O5S
Molecular Weight
499.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Donitriptan mesylate
CAS Number200615-15-2
PubChem CID6918399
IUPAC Name4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile;methanesulfonic acid
Molecular FormulaC24H29N5O5S
Molecular Weight499.6
Topological Polar Surface Area161
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity711
SMILES
CS(=O)(=O)O.C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN
InChI
InChI=1S/C23H25N5O2.CH4O3S/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19;1-5(2,3)4/h1-6,13,15,26H,7-12,16,24H2;1H3,(H,2,3,4)
InChIKey
YXGLETUJBIBOFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Donitriptan mesylate
CAS: 200615-15-2
CID: 6918399
Formula: C24H29N5O5S
MW: 499.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight499.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass499.18894022
Monoisotopic Mass499.18894022
Topological Polar Surface Area161 Ų
Heavy Atom Count35
Formal Charge0
Complexity711
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes