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Desmethyl Thiosildenafil-d8

CAT: 0572-TRC-D294352-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D294352-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1215321-44-0
Synonyms
5-[2-Ethoxy-5-(1-piperazinyl-d8-sulfonyl)phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidine-7-thione;
Hazard Statement
No Data Available
Smiles
[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C1([2H])[2H])S(=O)(=O)c2ccc(OCC)c(c2)C3=NC(=S)c4c(N3)c(CCC)nn4C
Molecular Formula
C21H20D8N6O3S2
Molecular Weight
484.66
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Desmethyl Thiosildenafil-d8
CAS Number1215321-44-0
PubChem CID46781193
IUPAC Name5-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
Molecular FormulaC21H28N6O3S2
Molecular Weight484.7
XLogP1.6
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity811
SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])S(=O)(=O)C2=CC(=C(C=C2)OCC)C3=NC(=S)C4=C(N3)C(=NN4C)CCC)([2H])[2H])[2H]
InChI
InChI=1S/C21H28N6O3S2/c1-4-6-16-18-19(26(3)25-16)21(31)24-20(23-18)15-13-14(7-8-17(15)30-5-2)32(28,29)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,31)/i9D2,10D2,11D2,12D2
InChIKey
VMDTWBKYCKLNLA-PMCMNDOISA-N
Chemical Structure
2D Structure
2D structure of Desmethyl Thiosildenafil-d8
CAS: 1215321-44-0
CID: 46781193
Formula: C21H28N6O3S2
MW: 484.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.7
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass484.21664509
Monoisotopic Mass484.21664509
Topological Polar Surface Area141 Ų
Heavy Atom Count32
Formal Charge0
Complexity811
Isotope Atom Count8
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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