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42965-55-9 molecular structure
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5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione; sulfuric acid

ChemBase ID: 90499
Molecular Formular: C4H8N4O6S
Molecular Mass: 240.19452
Monoisotopic Mass: 240.016455
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c(=O)c(c1N)N.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.Nc1[nH]c(=O)[nH]c(=O)c1N
InChI:
InChI=1S/C4H6N4O2.H2O4S/c5-1-2(6)7-4(10)8-3(1)9;1-5(2,3)4/h5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
InChIKey:
IKARJSDZQCSEJX-UHFFFAOYSA-N

Cite this record

CBID:90499 http://www.chembase.cn/molecule-90499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione; sulfuric acid
IUPAC Traditional name
@5,6-diaminouracil; sulfuric acid
5,6-diaminouracil; sulfuric acid
Synonyms
5,6-Diaminopyrimidine-2,4-(1H,3H)-dione sulphate
4,5-Diamino-2,6-dihydroxypyrimidine sulphate
5,6-Diamino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine sulphate
5,6-Diaminouracil sulphate
4,5-Diamino-2,6-dihydroxypyrimidine sulfate
5,6-Diamino-2,4-dihydroxypyrimidine sulfate
5,6-Diaminouracil sulfate
5,6-Diamino-2,4(1H,3H)-pyrimidinedione Sulfate
4,5-Diaminouracil Sulfate
NSC 264289
NSC 3102
NSC 42280
5,6-Diaminouracil Sulfate
5,6-Diamino-2,4-dihydroxypyrimidine hemisulfate salt
5,6-Diaminouracil sulfate salt
4,5-二氨基-2,6-二羟基嘧啶硫酸盐
5,6-二氨基-2,4-二羟基嘧啶硫酸盐
5,6-二氨基脲嘧啶硫酸盐
5,6-二氨基-2,4-二羟基嘧啶 半硫酸盐
5,6-氨基-2,4(1H,3H)-嘧啶二酮 硫酸盐
CAS Number
42965-55-9
32014-70-3
EC Number
250-899-0
MDL Number
MFCD00135845
Beilstein Number
3781587
PubChem SID
162077297
24893462
PubChem CID
319643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 319643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.420796  H Acceptors
H Donor LogD (pH = 5.5) -2.2410038 
LogD (pH = 7.4) -2.2445748  Log P -2.2404957 
Molar Refractivity 42.5302 cm3 Polarizability 12.013431 Å3
Polar Surface Area 110.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>260 °C (dec.)(lit.) expand Show data source
≥300 °C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤1% expand Show data source
Empirical Formula (Hill Notation)
C4H6N4O2 · 0.5H2SO4 expand Show data source
C4H6N4O2 · xH2SO4 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - D15103 external link
Packaging
10 g in poly bottle
Toronto Research Chemicals - D416790 external link
5,6-Diaminouracil sulfate is an intermediate in the synthesis of Paraxanthine (P192500) and Paraxanthine analogs.

REFERENCES

REFERENCES

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  • • Mueller, C.E., et al.: J. Med. Chem., 36, 3341 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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