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Methisosildenafil

CAT: 0572-TRC-M225935-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M225935-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
496835-35-9
Synonyms
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[5-[[(3R,5S)-3,5-dimethyl-1-piperazinyl]sulfonyl]-2-ethoxyphenyl]-1,6-dihydro-1-methyl-3-propyl-, rel-; Piperazine, 1-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-3,5-dimethyl-, (3R,5S)-rel- (9CI); Aildenafil; Methisosildenafil
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4C[C@@H](C)N[C@@H](C)C4
Molecular Formula
C23 H32 N6 O4 S
Molecular Weight
488.6
InChI
InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+
Additionnal Information
IUPAC name: 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Aildenafil

synthetic analog in which the N-methylpiperazine moiety has been replaced with 2,6-dimethylpiperazine; structure in first source

CAS Number496835-35-9
PubChem CID135452876
IUPAC Name5-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Molecular FormulaC23H32N6O4S
Molecular Weight488.6
XLogP1.9
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity867
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4C[C@H](N[C@H](C4)C)C)OCC)C
InChI
InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+
InChIKey
NFSWSZIPXJAYLR-GASCZTMLSA-N
Chemical Structure
2D Structure
2D structure of Aildenafil
CAS: 496835-35-9
CID: 135452876
Formula: C23H32N6O4S
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass488.22057470
Monoisotopic Mass488.22057470
Topological Polar Surface Area126 Ų
Heavy Atom Count34
Formal Charge0
Complexity867
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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