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Theodrenaline

CAT: 0931-T13142-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T13142-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13460-98-5
Target
Others, PDE
Related Pathways
Metabolism, Others
Bioactivity
Theodrenaline is a cardiac stimulant and acts as an anti-hypotensive agent in conjunction with cafedrine.
Smiles
C(CNCC(O)C1=CC(O)=C(O)C=C1)N2C3=C(N=C2)N(C)C(=O)N(C)C3=O
Molecular Formula
C17H21N5O5
Molecular Weight
375.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7-(2-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

Theodrenaline is an oxopurine.

CAS Number13460-98-5
PubChem CID71857
IUPAC Name7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Molecular FormulaC17H21N5O5
Molecular Weight375.4
XLogP-0.8
Topological Polar Surface Area131
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity564
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H21N5O5/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
InChIKey
WMCMJIGLYZDKRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-(2-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CAS: 13460-98-5
CID: 71857
Formula: C17H21N5O5
MW: 375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.4
XLogP3-0.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass375.15426879
Monoisotopic Mass375.15426879
Topological Polar Surface Area131 Ų
Heavy Atom Count27
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-U00344Theodrenaline
BUP08941-01Theodrenaline hydrochloride
HY-U00344A-01Theodrenaline (hydrochloride)
HY-157655Cafedrine-theodrenaline
CS-O-51861N-Nitroso Theodrenaline
CS-O-62581Theodrenaline Dimer Impurity

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