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162254644 molecular structure
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6-amino-2-sulfanylidene-1,2,3,4-tetrahydro(5,6-13C2)pyrimidin-4-one

ChemBase ID: 160509
Molecular Formular: C4H5N3OS
Molecular Mass: 145.15230968
Monoisotopic Mass: 145.02204247
SMILES and InChIs

SMILES:
c1(=S)[nH]c(=O)[13cH][13c]([nH]1)N
Canonical SMILES:
N[13c]1[13cH]c(=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)/i1+1,2+1
InChIKey:
YFYYRKDBDBILSD-ZDOIIHCHSA-N

Cite this record

CBID:160509 http://www.chembase.cn/molecule-160509.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(5,6-13C2)pyrimidin-4-one
IUPAC Traditional name
6-amino-2-sulfanylidene-1,3-dihydro(5,6-13C2)pyrimidin-4-one
Synonyms
4-Amino-6-hydroxy-2-mercaptopyrimidine-13C2
4-Amino-2-thioxo-6-pyrimidinone-13C2
6-Aminothiouracil-13C2
6-Amino-2-sulfanyl-4(3H)-pyrimidinone-13C2
6-Amino-2-mercapto-4-pyrimidinol-13C2
6-Amino-2-thiouracil-13C2
PubChem SID
162254644
PubChem CID
71313364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A630458 external link Add to cart
PubChem 71313364 external link
Data Source Data ID Price
TRC
A630458 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313364 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)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A630458 external link
Derivatives 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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