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CD00509

CAT: 0931-T50033-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T50033-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
27430-18-8
Target
Others, PDE
Related Pathways
Metabolism, Others
Purity
0.9995
Bioactivity
CD00509 is a tyrosyl-DNA phosphodiesterase inhibitor.
Smiles
O=C1NC(=S)NC(=O)\C1=C/C1=CC=CO1
Molecular Formula
C9H6N2O3S
Molecular Weight
222.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Furfurylidene-2-thiobarbituric acid
CAS Number27430-18-8
PubChem CID676561
IUPAC Name5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
Molecular FormulaC9H6N2O3S
Molecular Weight222.22
XLogP0.7
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity342
SMILES
C1=COC(=C1)C=C2C(=O)NC(=S)NC2=O
InChI
InChI=1S/C9H6N2O3S/c12-7-6(4-5-2-1-3-14-5)8(13)11-9(15)10-7/h1-4H,(H2,10,11,12,13,15)
InChIKey
VQRARDATQWRHGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Furfurylidene-2-thiobarbituric acid
CAS: 27430-18-8
CID: 676561
Formula: C9H6N2O3S
MW: 222.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.22
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass222.00991323
Monoisotopic Mass222.00991323
Topological Polar Surface Area103 Ų
Heavy Atom Count15
Formal Charge0
Complexity342
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

Alternative Products

CatalogName
BA8200-5CD00509

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