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40769-69-5(freebase) molecular structure
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bis(diaminopyrimidine-4,6-diol); sulfuric acid

ChemBase ID: 132141
Molecular Formular: C8H14N8O8S
Molecular Mass: 382.31056
Monoisotopic Mass: 382.06553045
SMILES and InChIs

SMILES:
c1(c(nc(nc1O)N)O)N.c1(c(nc(nc1O)N)O)N.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.Nc1nc(O)c(c(n1)O)N.Nc1nc(O)c(c(n1)O)N
InChI:
InChI=1S/2C4H6N4O2.H2O4S/c2*5-1-2(9)7-4(6)8-3(1)10;1-5(2,3)4/h2*5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
InChIKey:
YMSWHKBXOSNXAB-UHFFFAOYSA-N

Cite this record

CBID:132141 http://www.chembase.cn/molecule-132141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(diaminopyrimidine-4,6-diol); sulfuric acid
IUPAC Traditional name
bis(diaminopyrimidine-4,6-diol); sulfuric acid
Synonyms
2,5-Diamino-4,6-dihydroxypyrimidine hemisulfate salt
CAS Number
40769-69-5(freebase)
MDL Number
MFCD00058355
PubChem SID
162226418
PubChem CID
56845909

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 56845909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.913202  H Acceptors
H Donor LogD (pH = 5.5) -0.3475495 
LogD (pH = 7.4) -0.34754738  Log P -0.347546 
Molar Refractivity 36.6579 cm3 Polarizability 12.205416 Å3
Polar Surface Area 118.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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