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N-Desmethyl Sildenafil

CAT: 0013-GTR19244095-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19244095-07Size:100 mg
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Description
N-Desmethyl Sildenafil (Desmethylsildenafil) is a major metabolite of Sildenafil. Sildenafil is a potent phosphodiesterase type 5 (PDE5) inhibitor.
CAS Number
139755-82-1
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 250 mg/mL (542.83 mM; Ultrasonic)
Smiles
CCCc1nn (C) c2c1[nH]c (nc2=O) -c1cc (ccc1OCC) S (=O) (=O) N1CCNCC1
Molecular Formula
C21H28N6O4S
Molecular Weight
460.55
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Desmethylsildenafil
CAS Number139755-82-1
PubChem CID135455980
IUPAC Name5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Molecular FormulaC21H28N6O4S
Molecular Weight460.6
XLogP1
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity810
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C
InChI
InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)
InChIKey
UZTKBZXHEOVDRL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desmethylsildenafil
CAS: 139755-82-1
CID: 135455980
Formula: C21H28N6O4S
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass460.18927457
Monoisotopic Mass460.18927457
Topological Polar Surface Area126 Ų
Heavy Atom Count32
Formal Charge0
Complexity810
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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