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PDE1-IN-2 25mg

CAT: 0628-A20338-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20338-25Size:25 mg
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CAS Number
1904611-63-7

Chemical Information

Pde1-IN-2
CAS Number1904611-63-7
PubChem CID121273157
IUPAC Name6-bromo-7-(cyclopentylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27
XLogP2.3
Topological Polar Surface Area60.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity488
SMILES
C1CCC(C1)CN2C(=CN3C(=NN=C3C2=O)C4CCOCC4)Br
InChI
InChI=1S/C16H21BrN4O2/c17-13-10-21-14(12-5-7-23-8-6-12)18-19-15(21)16(22)20(13)9-11-3-1-2-4-11/h10-12H,1-9H2
InChIKey
UDLAXUPVISWZSI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pde1-IN-2
CAS: 1904611-63-7
CID: 121273157
Formula: C16H21BrN4O2
MW: 381.27
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight381.27
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass380.08479
Monoisotopic Mass380.08479
Topological Polar Surface Area60.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity488
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