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Desethyl Sildenafil

CAT: 0572-TRC-D289600-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D289600-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139755-91-2
Synonyms
Sildenafil Citrate Imp. C (EP); Sildenafil Imp. C (EP); 5-[2-Hydroxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-7-one; Desethylsildenafil; Sildenafil Citrate Impurity C; Sildenafil Impurity C
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3O)S(=O)(=O)N4CCN(C)CC4
Molecular Formula
C20 H26 N6 O4 S
Molecular Weight
446.52
InChI
InChI=1S/C20H26N6O4S/c1-4-5-15-17-18(25(3)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)27)31(29,30)26-10-8-24(2)9-11-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H,21,22,28)
Additionnal Information
IUPAC name: 5-[2-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

o-Desethyl sildenafil
CAS Number139755-91-2
PubChem CID135565516
IUPAC Name5-[2-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Molecular FormulaC20H26N6O4S
Molecular Weight446.5
XLogP0.8
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity807
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)O)C
InChI
InChI=1S/C20H26N6O4S/c1-4-5-15-17-18(25(3)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)27)31(29,30)26-10-8-24(2)9-11-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H,21,22,28)
InChIKey
LTNJUPYNXDNXBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of o-Desethyl sildenafil
CAS: 139755-91-2
CID: 135565516
Formula: C20H26N6O4S
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass446.17362451
Monoisotopic Mass446.17362451
Topological Polar Surface Area129 Ų
Heavy Atom Count31
Formal Charge0
Complexity807
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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