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De(methypiperazinyl) Sildenafil Dimer Impurity

CAT: 0572-TRC-D231215-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D231215-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346603-48-2
Synonyms
5-[2-Ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl]phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one;
Hazard Statement
Causes skin irritation.
Smiles
CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)C4=CC(=C(C=C4)OCC)C5=NC(=O)C6=C(N5)C(=NN6C)CCC)OCC)C
Molecular Formula
C34H38N8O6S
Molecular Weight
686.78
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

De(methypiperazinyl) Sildenafil Dimer Impurity
CAS Number1346603-48-2
PubChem CID136257850
IUPAC Name5-[2-ethoxy-5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Molecular FormulaC34H38N8O6S
Molecular Weight686.8
XLogP3.9
Topological Polar Surface Area180
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1290
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)C4=CC(=C(C=C4)OCC)C5=NC6=C(C(=O)N5)N(N=C6CCC)C)OCC)C
InChI
InChI=1S/C34H38N8O6S/c1-7-11-23-27-29(41(5)39-23)33(43)37-31(35-27)21-17-19(13-15-25(21)47-9-3)49(45,46)20-14-16-26(48-10-4)22(18-20)32-36-28-24(12-8-2)40-42(6)30(28)34(44)38-32/h13-18H,7-12H2,1-6H3,(H,35,37,43)(H,36,38,44)
InChIKey
ZBSAXUCQFZBWNK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of De(methypiperazinyl) Sildenafil Dimer Impurity
CAS: 1346603-48-2
CID: 136257850
Formula: C34H38N8O6S
MW: 686.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight686.8
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass686.26350214
Monoisotopic Mass686.26350214
Topological Polar Surface Area180 Ų
Heavy Atom Count49
Formal Charge0
Complexity1290
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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