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KMUP-4

CAT: 0013-GTR19194116-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194116-02Size:50 mg
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Description
Kmup-4 is a cGMP signaling enhancer that induces relaxation of aortic smooth muscle. This small molecule is utilized in cardiovascular research, particularly for studying vascular tone and hypertension mechanisms in both in vitro and in vivo experimental models.
CAS Number
864873-81-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C (CN1CCN (CC1) C2=C (N (=O) =O) C=CC=C2) N3C4=C (N=C3) N (C) C (=O) N (C) C4=O
Molecular Formula
C19H23N7O4
Molecular Weight
413.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-(2-(4-(2-Nitrobenzene)piperazinyl)ethyl)-1,3-dimethylxanthine

vasorelaxant; structure in first source

CAS Number864873-81-4
PubChem CID11546095
IUPAC Name1,3-dimethyl-7-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione
Molecular FormulaC19H23N7O4
Molecular Weight413.4
XLogP0.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity678
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C19H23N7O4/c1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-9-23-7-10-24(11-8-23)14-5-3-4-6-15(14)26(29)30/h3-6,13H,7-12H2,1-2H3
InChIKey
GHCXHWXSBNBFPF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-(2-(4-(2-Nitrobenzene)piperazinyl)ethyl)-1,3-dimethylxanthine
CAS: 864873-81-4
CID: 11546095
Formula: C19H23N7O4
MW: 413.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.4
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass413.18115224
Monoisotopic Mass413.18115224
Topological Polar Surface Area111 Ų
Heavy Atom Count30
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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