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1004-39-3 molecular structure
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4,6-diaminopyrimidine-2-thiol

ChemBase ID: 85355
Molecular Formular: C4H6N4S
Molecular Mass: 142.18224
Monoisotopic Mass: 142.03131721
SMILES and InChIs

SMILES:
n1c(cc(nc1S)N)N
Canonical SMILES:
Nc1cc(N)nc(n1)S
InChI:
InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
InChIKey:
QCAWOHUJKPKOMD-UHFFFAOYSA-N

Cite this record

CBID:85355 http://www.chembase.cn/molecule-85355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-diaminopyrimidine-2-thiol
IUPAC Traditional name
4,6-diaminopyrimidine-2-thiol
Synonyms
4,6-Diamino-2(1H)-pyrimidinethione
4,6-Diamino-2-pyrimidinethiol
2-Mercapto-4,6-diaminopyrimidine
2-Thio-6-aminocytosine
4,6-Diamino-1,2-dihydro-2-thioxopyrimidine
4,6-Diamino-1H-pyrimidine-2-thione
4,6-Diamino-2-mercaptopyrimidine
NSC 1586
NSC 680831
4,6-Diamino-2-thiopyrimidine
4,6-diaminopyrimidine-2-thiol
CAS Number
1004-39-3
MDL Number
MFCD00006078
PubChem SID
162072471
PubChem CID
1201482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1201482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.143405  H Acceptors
H Donor LogD (pH = 5.5) 0.35235053 
LogD (pH = 7.4) 0.34531  Log P 0.35279182 
Molar Refractivity 40.7059 cm3 Polarizability 13.914099 Å3
Polar Surface Area 77.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Brown-Grey Solid expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D416860 external link
2-Thioadenosine derivatives have been known to exhibit several pharmacological activities such as platelet aggregation inhibition and coronary vasodilation.

REFERENCES

REFERENCES

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  • • Kikugawa, K., et al.: Chem. Pharm. Bull., 25(7)
  • • 1811 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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