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102783-19-7 molecular structure
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bis(4,6-diaminopyrimidin-2-ol); sulfuric acid

ChemBase ID: 132130
Molecular Formular: C8H14N8O6S
Molecular Mass: 350.31176
Monoisotopic Mass: 350.07570121
SMILES and InChIs

SMILES:
c1c(nc(nc1N)O)N.c1c(nc(nc1N)O)N.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.Nc1cc(N)nc(n1)O.Nc1cc(N)nc(n1)O
InChI:
InChI=1S/2C4H6N4O.H2O4S/c2*5-2-1-3(6)8-4(9)7-2;1-5(2,3)4/h2*1H,(H5,5,6,7,8,9);(H2,1,2,3,4)
InChIKey:
ZLSLDSHQBJEJBG-UHFFFAOYSA-N

Cite this record

CBID:132130 http://www.chembase.cn/molecule-132130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4,6-diaminopyrimidin-2-ol); sulfuric acid
IUPAC Traditional name
bis(4,6-diaminopyrimidin-2-ol); sulfuric acid
Synonyms
6-Aminocytosine hemisulfate salt
4,6-Diamino-2-hydroxypyrimidine hemisulfate salt
CAS Number
102783-19-7
MDL Number
MFCD00050659
PubChem SID
162226407
PubChem CID
71308519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.701955  H Acceptors
H Donor LogD (pH = 5.5) -0.04421237 
LogD (pH = 7.4) -0.043983825  Log P -0.04398069 
Molar Refractivity 34.677 cm3 Polarizability 11.510234 Å3
Polar Surface Area 98.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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