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9-Propenyladenine

CAT: 0931-T12127-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T12127-01Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1446486-33-4
Target
Others, HIV Protease
Related Pathways
Proteases/Proteasome, Microbiology/Virology, Others
Bioactivity
9-Propenyladenine (9-PA) is a mutagenic impurity in tenofovir disoproxil fumarate (TDF) .
Smiles
C\C=C\n1cnc2c(N)ncnc12
Molecular Formula
C8H9N5
Molecular Weight
175.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

9-Propenyladenine
CAS Number1446486-33-4
PubChem CID71812668
IUPAC Name9-[(E)-prop-1-enyl]purin-6-amine
Molecular FormulaC8H9N5
Molecular Weight175.19
XLogP0.8
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity205
SMILES
C/C=C/N1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C8H9N5/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h2-5H,1H3,(H2,9,10,11)/b3-2+
InChIKey
ACWCANXGLNLMJB-NSCUHMNNSA-N
Chemical Structure
2D Structure
2D structure of 9-Propenyladenine
CAS: 1446486-33-4
CID: 71812668
Formula: C8H9N5
MW: 175.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight175.19
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass175.08579531
Monoisotopic Mass175.08579531
Topological Polar Surface Area69.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity205
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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