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Compound PDK0408

CAT: 0931-PDK0408-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0931-PDK0408-02Size:5 g
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CAS Number
931-86-2
Bioactivity
Compound PDK0408, with CAS No. 931-86-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound PDK0408 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
Nc1ncnc(=O)[nH]1
Molecular Formula
C3H4N4O
Molecular Weight
112.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-Amino-1,3,5-triazin-2(1H)-one

5-azacytosine is a monoamino-1,3,5-triazine that is cytosine in which the aromatic CH at position 5 is replaced by a nitrogen.

CAS Number931-86-2
PubChem CID19956
IUPAC Name6-amino-1H-1,3,5-triazin-2-one
Molecular FormulaC3H4N4O
Molecular Weight112.09
XLogP-1.2
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity170
SMILES
C1=NC(=O)NC(=N1)N
InChI
InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
InChIKey
MFEFTTYGMZOIKO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Amino-1,3,5-triazin-2(1H)-one
CAS: 931-86-2
CID: 19956
Formula: C3H4N4O
MW: 112.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.09
XLogP3-1.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass112.03851076
Monoisotopic Mass112.03851076
Topological Polar Surface Area79.8 Ų
Heavy Atom Count8
Formal Charge0
Complexity170
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

Related Products

CatalogName
PDK0108-01Compound PDK0108
PDK0208-01Compound PDK0208
PDK0406-01Compound PDK0406
PDK0409-01Compound PDK0409
PDK0400-01Compound PDK0400
PDK0405-01Compound PDK0405
PDK0402-01Compound PDK0402
PDK0413-01Compound PDK0413
PDK0410-01Compound PDK0410
PDK0303-01Compound PDK0303

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