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65802-56-4 molecular structure
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6-amino-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one hydrate

ChemBase ID: 83696
Molecular Formular: C4H7N3O2S
Molecular Mass: 161.18228
Monoisotopic Mass: 161.02589748
SMILES and InChIs

SMILES:
[nH]1c(cc(=O)[nH]c1=S)N.O
Canonical SMILES:
Nc1cc(=O)[nH]c(=S)[nH]1.O
InChI:
InChI=1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2
InChIKey:
BWYGMIYEADAIGW-UHFFFAOYSA-N

Cite this record

CBID:83696 http://www.chembase.cn/molecule-83696.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-tetrahydropyrimidin-4-one hydrate
IUPAC Traditional name
6-amino-2-sulfanylidene-1,3-dihydropyrimidin-4-one hydrate
Synonyms
6-Amino-2,3-dihydro-2-thioxopyrimidin-4(1H)-one monohydrate
4-Amino-6-hydroxypyrimidine-2-thiol monohydrate
6-Amino-2-thiouracil monohydrate
6-Amino-2-mercapto-4-pyrimidinol monohydrate
6-Amino-2-thiouracil monohydrate
4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate
4-Amino-6-hydroxy-2-mercaptopyrimidine Hydrate
4-Amino-2-thioxo-6-pyrimidinone Monohydrate
6-Amino-2-thiouracil Hydrate
6-Amino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one hydrate
2-巯基-4-氨基-6-羟基嘧啶 一水合物
6-氨基-2-硫尿嘧啶 一水合物
4-氨基-6-羟基-2-巯基嘧啶 一水合物
CAS Number
65802-56-4
MDL Number
MFCD00150556
PubChem SID
162070813
24891014
PubChem CID
2723599

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.014493  H Acceptors
H Donor LogD (pH = 5.5) -0.46793187 
LogD (pH = 7.4) -0.55987144  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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to PaleYellow Solid expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
UW0495000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H5N3OS · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A57406 external link
Packaging
25, 100 g in poly bottle
Toronto Research Chemicals - A630455 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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