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Theodrenaline hydrochloride

CAT: 1410-M33146-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Theodrenaline hydrochloride is an inhibitor targeting SARS-CoV-2 for the study of hypotension induced by spinal anesthesia.
CAS Number
2572-61-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
411.84
Molecular Formula
C17H22ClN5O5
Notes
Research use only, not for human use.
Receptor
SARS-CoV

Chemical Information

1H-Purine-2,6-dione, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-, hydrochloride (1:1)
CAS Number2572-61-4
PubChem CID3083768
IUPAC Name7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
Molecular FormulaC17H22ClN5O5
Molecular Weight411.8
Topological Polar Surface Area131
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity564
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O.Cl
InChI
InChI=1S/C17H21N5O5.ClH/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10;/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3;1H
InChIKey
CSKCJAUXLOQTMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Purine-2,6-dione, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-, hydrochloride (1:1)
CAS: 2572-61-4
CID: 3083768
Formula: C17H22ClN5O5
MW: 411.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass411.1309465
Monoisotopic Mass411.1309465
Topological Polar Surface Area131 Ų
Heavy Atom Count28
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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