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Sumatriptan-d6 (succinate)

CAT: 0926-XFC19580-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XFC19580-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1397195-80-0
Smiles
CNS (=O) (=O) CC1=CC2=C (C=C1) NC=C2CCN (C) C.CNS (=O) (=O) CC1=CC2=C (C=C1) NC=C2CCN (C) C.C (CC (=O) O) C (=O) O
Molecular Formula
C32H48N6O8S2
Molecular Weight
721 g/mol
Controlled
No

Chemical Information

Sumatriptan-d6 Hemisuccinate

See also: Sumatriptan (annotation moved to); Sumatriptan Succinate (annotation moved to).

CAS Number1397195-80-0
PubChem CID131873425
IUPAC Namebis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
Molecular FormulaC32H48N6O8S2
Molecular Weight721.0
Topological Polar Surface Area222
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count48
Formal Charge0
Complexity498
SMILES
[2H]C([2H])([2H])N(CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)NC)C([2H])([2H])[2H].[2H]C([2H])([2H])N(CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)NC)C([2H])([2H])[2H].C(CC(=O)O)C(=O)O
InChI
InChI=1S/2C14H21N3O2S.C4H6O4/c2*1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h2*4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/i2*2D3,3D3;
InChIKey
HIMZTGQXEPNRFN-LXRVQIONSA-N
Chemical Structure
2D Structure
2D structure of Sumatriptan-d6 Hemisuccinate
CAS: 1397195-80-0
CID: 131873425
Formula: C32H48N6O8S2
MW: 721.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight721.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass720.37282581
Monoisotopic Mass720.37282581
Topological Polar Surface Area222 Ų
Heavy Atom Count48
Formal Charge0
Complexity498
Isotope Atom Count12
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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