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1672-48-6 molecular structure
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6-amino-5-nitroso-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 160345
Molecular Formular: C4H4N4O2S
Molecular Mass: 172.16516
Monoisotopic Mass: 172.00549639
SMILES and InChIs

SMILES:
[nH]1c(=O)c(c([nH]c1=S)N)N=O
Canonical SMILES:
O=Nc1c(N)[nH]c(=S)[nH]c1=O
InChI:
InChI=1S/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)
InChIKey:
UOWCFGBLAMCSFY-UHFFFAOYSA-N

Cite this record

CBID:160345 http://www.chembase.cn/molecule-160345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-nitroso-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
6-amino-5-nitroso-2-sulfanylidene-1,3-dihydropyrimidin-4-one
Synonyms
6-Amino-2,3-dihydro-5-nitroso-2-thioxo-4(1H)-pyrimidinone
6-Amino-5-nitroso-2-thio-uracil
4-Amino-6-hydroxy-2-mercapto-5-nitrosopyrimidine
6-Amino-5-nitroso-2-thiouracil
NSC 229540
6-Amino-5-nitroso-2-thiouracil
CAS Number
1672-48-6
PubChem SID
162254480
PubChem CID
2724406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618455 external link Add to cart
PubChem 2724406 external link
Data Source Data ID Price
TRC
A618455 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.433587  H Acceptors
H Donor LogD (pH = 5.5) -0.7710588 
LogD (pH = 7.4) -1.0460682  Log P -0.7660613 
Molar Refractivity 50.4419 cm3 Polarizability 15.221744 Å3
Polar Surface Area 96.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Sodium Hydroxide expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618455 external link
Pyrimidine with the ability to form complexes with heavy metal ions.

REFERENCES

REFERENCES

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  • • Iltzsch, M., et al.: Biochem. Pharmacol., 48, 781 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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