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SCR7

CAT: 0607-A8705-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-A8705-25Size:25 mg
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Description
DNA ligase IV inhibitor
CAS Number
1533426-72-0
Product Name Alternative
5,6-bis((E)-benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Field of Research
DNA Damage DNA Repair DNA Ligases DNA Damage DNA Repair
Purity
0.9843
Solubility
insoluble in H2O; ≥16.72 mg/mL in DMSO; ≥2.6 mg/mL in EtOH with ultrasonic
Smiles
S=C(NC(/N=C/C1=CC=CC=C1)=C2/N=C/C3=CC=CC=C3)NC2=O
Molecular Formula
C18H14N4OS
Molecular Weight
334.39
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

CID 72708496
CAS Number1533426-72-0
PubChem CID72708496
IUPAC Name5-(benzylideneamino)-6-[(E)-benzylideneamino]-2-sulfanylidene-1H-pyrimidin-4-one
Molecular FormulaC18H14N4OS
Molecular Weight334.4
XLogP2.6
Topological Polar Surface Area97.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity570
SMILES
C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)/N=C/C3=CC=CC=C3
InChI
InChI=1S/C18H14N4OS/c23-17-15(19-11-13-7-3-1-4-8-13)16(21-18(24)22-17)20-12-14-9-5-2-6-10-14/h1-12H,(H2,21,22,23,24)/b19-11?,20-12+
InChIKey
NEEVCWPRIZJJRJ-LWRDCAMISA-N
Chemical Structure
2D Structure
2D structure of CID 72708496
CAS: 1533426-72-0
CID: 72708496
Formula: C18H14N4OS
MW: 334.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass334.08883226
Monoisotopic Mass334.08883226
Topological Polar Surface Area97.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity570
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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