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84-82-2 molecular structure
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4,7-dimethyl-4H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

ChemBase ID: 154854
Molecular Formular: C7H7N5O2
Molecular Mass: 193.16278
Monoisotopic Mass: 193.05997449
SMILES and InChIs

SMILES:
Cn1cnnc2c(=O)n(c(=O)nc12)C
Canonical SMILES:
O=c1nc2n(C)cnnc2c(=O)n1C
InChI:
InChI=1S/C7H7N5O2/c1-11-3-8-10-4-5(11)9-7(14)12(2)6(4)13/h3H,1-2H3
InChIKey:
NPCKGFVURBYUAY-UHFFFAOYSA-N

Cite this record

CBID:154854 http://www.chembase.cn/molecule-154854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7-dimethyl-4H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
IUPAC Traditional name
4,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
Synonyms
1,6-Dimethyl-pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione
Toxoflavin
Xanthothricin
PKF118-310
CAS Number
84-82-2
PubChem SID
162248992
PubChem CID
71312008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
K4394 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.98064256  LogD (pH = 7.4) -0.9806425 
Log P -0.9806425  Molar Refractivity 46.4097 cm3
Polarizability 16.948042 Å3 Polar Surface Area 77.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥15 mg/mL expand Show data source
Apperance
white to tan powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
28 expand Show data source
Safety Statements
45-46 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C7H7N5O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - K4394 external link
Biochem/physiol Actions
PKF118-310 is an antagonist of the Tcf4/b-catenin signaling. The compound disrupts the Tcf4/b-catenin complex and inhibits expression of Tcf4 responsive genes. PKF118-310 inhibits expression of survivin and induces apoptosis in HCC, colon tumor and lymphocytic leukemia cell lines.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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