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55402-91-0 molecular structure
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6-hydroxy-9H-purin-3-ium-3-olate

ChemBase ID: 64012
Molecular Formular: C5H4N4O2
Molecular Mass: 152.11086
Monoisotopic Mass: 152.03342539
SMILES and InChIs

SMILES:
Oc1c2c([n+](cn1)[O-])[nH]cn2
Canonical SMILES:
[O-][n+]1cnc(c2c1[nH]cn2)O
InChI:
InChI=1S/C5H4N4O2/c10-5-3-4(7-1-6-3)9(11)2-8-5/h1-2H,(H,6,7)(H,8,10)
InChIKey:
CPIUTOFQEKHTNJ-UHFFFAOYSA-N

Cite this record

CBID:64012 http://www.chembase.cn/molecule-64012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-9H-purin-3-ium-3-olate
IUPAC Traditional name
6-hydroxy-9H-purin-3-ium-3-olate
Synonyms
6-Hydroxy-9H-purine 3-N-oxide
CAS Number
55402-91-0
MDL Number
MFCD12912670
PubChem SID
162029751
PubChem CID
192963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069337 external link Add to cart Please log in.
Data Source Data ID
PubChem 192963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.458694  H Acceptors
H Donor LogD (pH = 5.5) -0.9054809 
LogD (pH = 7.4) -1.136801  Log P -0.8922656 
Molar Refractivity 35.9144 cm3 Polarizability 13.40957 Å3
Polar Surface Area 87.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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