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1468-26-4 molecular structure
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7aH-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol

ChemBase ID: 103349
Molecular Formular: C4H3N5O2
Molecular Mass: 153.09892
Monoisotopic Mass: 153.02867436
SMILES and InChIs

SMILES:
OC1=NC2=NN=NC2C(=N1)O
Canonical SMILES:
OC1=NC2=NN=NC2C(=N1)O
InChI:
InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h1H,(H2,5,6,7,8,10,11)
InChIKey:
IPKCWPWQQOSZQZ-UHFFFAOYSA-N

Cite this record

CBID:103349 http://www.chembase.cn/molecule-103349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7aH-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol
IUPAC Traditional name
7aH-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol
Synonyms
8-Aza-2,6-dihydroxypurine
2,6-Dihydroxy-8-azapurine
8-AZAXANTHINE
CAS Number
1468-26-4
EC Number
215-992-2
PubChem SID
162090936
PubChem CID
407011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151420 external link Add to cart Please log in.
Data Source Data ID
PubChem 407011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.927812  H Acceptors
H Donor LogD (pH = 5.5) -2.8562403 
LogD (pH = 7.4) -3.9961543  Log P -0.3253688 
Molar Refractivity 34.4631 cm3 Polarizability 11.739328 Å3
Polar Surface Area 102.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
≥85% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151420 external link
Crystalline
Purity: ≥85%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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