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98020-47-4 molecular structure
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6-amino-5-nitro-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 160348
Molecular Formular: C4H4N4O3S
Molecular Mass: 188.16456
Monoisotopic Mass: 188.00041101
SMILES and InChIs

SMILES:
[nH]1c(=O)c(c([nH]c1=S)N)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c(N)[nH]c(=S)[nH]c1=O
InChI:
InChI=1S/C4H4N4O3S/c5-2-1(8(10)11)3(9)7-4(12)6-2/h(H4,5,6,7,9,12)
InChIKey:
PSGCAERCCYCCTM-UHFFFAOYSA-N

Cite this record

CBID:160348 http://www.chembase.cn/molecule-160348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-nitro-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
6-amino-5-nitro-2-sulfanylidene-1,3-dihydropyrimidin-4-one
Synonyms
6-Amino-2,3-dihydro-5-nitro-2-thioxo-4(1H)-pyrimidinone
6-Amino-5-nitro-2-thio-uracil
CAS Number
98020-47-4
PubChem SID
162254483
PubChem CID
45071886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618465 external link Add to cart
PubChem 45071886 external link
Data Source Data ID Price
TRC
A618465 external link Add to cart Please log in.
Data Source Data ID
PubChem 45071886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3712974  H Acceptors
H Donor LogD (pH = 5.5) -0.71137595 
LogD (pH = 7.4) -1.0159986  Log P -0.7056325 
Molar Refractivity 53.1899 cm3 Polarizability 16.140366 Å3
Polar Surface Area 112.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618465 external link
Hypoxanthine intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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