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5435-16-5 molecular structure
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N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfamic acid

ChemBase ID: 102769
Molecular Formular: C4H5N3O5S
Molecular Mass: 207.1646
Monoisotopic Mass: 206.99499128
SMILES and InChIs

SMILES:
OS(=O)(=O)Nc1c[nH]c(=O)[nH]c1=O
Canonical SMILES:
O=c1[nH]c(=O)[nH]cc1NS(=O)(=O)O
InChI:
InChI=1S/C4H5N3O5S/c8-3-2(7-13(10,11)12)1-5-4(9)6-3/h1,7H,(H,10,11,12)(H2,5,6,8,9)
InChIKey:
ZZRMMIWUJLCXPF-UHFFFAOYSA-N

Cite this record

CBID:102769 http://www.chembase.cn/molecule-102769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfamic acid
IUPAC Traditional name
N-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfamic acid
Synonyms
5-Sulfaminouracil
2,4-Dihydroxy-5-sulfaminopyrimidine
SULFAMINOURACIL
CAS Number
5435-16-5
MDL Number
MFCD00083080
PubChem SID
162089280
PubChem CID
227929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 227929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.5341839  H Acceptors
H Donor LogD (pH = 5.5) -4.683069 
LogD (pH = 7.4) -4.690134  Log P -2.3065894 
Molar Refractivity 39.8783 cm3 Polarizability 15.9452505 Å3
Polar Surface Area 124.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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