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162254643 molecular structure
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6-amino-2-sulfanylidene-1,2,3,4-tetrahydro(6-13C)pyrimidin-4-one

ChemBase ID: 160508
Molecular Formular: C4H5N3OS
Molecular Mass: 144.15965484
Monoisotopic Mass: 144.01868763
SMILES and InChIs

SMILES:
c1(=S)[nH]c(=O)c[13c]([nH]1)N
Canonical SMILES:
N[13c]1cc(=O)[nH]c(=S)[nH]1
InChI:
InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)/i2+1
InChIKey:
YFYYRKDBDBILSD-VQEHIDDOSA-N

Cite this record

CBID:160508 http://www.chembase.cn/molecule-160508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-sulfanylidene-1,2,3,4-tetrahydro(6-13C)pyrimidin-4-one
IUPAC Traditional name
6-amino-2-sulfanylidene-1,3-dihydro(6-13C)pyrimidin-4-one
Synonyms
4-Amino-6-hydroxy-2-mercaptopyrimidine-13C
4-Amino-2-thioxo-6-pyrimidinone-13C
6-Amino-2-thiouracil-13C
PubChem SID
162254643
PubChem CID
71313363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A630457 external link Add to cart
PubChem 71313363 external link
Data Source Data ID Price
TRC
A630457 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.014538  H Acceptors
H Donor LogD (pH = 5.5) -0.47436255 
LogD (pH = 7.4) -0.5599725  Log P -0.46662077 
Molar Refractivity 46.8962 cm3 Polarizability 14.0733595 Å3
Polar Surface Area 67.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - A630457 external link
LAbelled derivative of 6-Amino-2-thiouracil as novel, potent, and selective A3 adenosine receptor antagonists.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ji, X., et al.: Drug Dev. Res., 33, 51 (1994)
  • • Poulsen, S., et al.: Bioorg. Med. Chem., 6, 619 (1994)
  • • Fredholm, B., et al.: Pharmacol. Rev., 53, 527 (1994)
  • • Gessi, S., et al.: Clin. Cancer Res., 10, 5895 (1994)
  • • Moro, S., et al.: Med. Chem. Res., 26, 131
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PATENTS

PATENTS

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INTERNET

INTERNET

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