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7aH-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol
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ChemBase ID:
103349
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Molecular Formular:
C4H3N5O2
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Molecular Mass:
153.09892
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Monoisotopic Mass:
153.02867436
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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
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Cite this record
CBID:103349 http://www.chembase.cn/molecule-103349.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7aH-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol
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IUPAC Traditional name
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7aH-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol
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Synonyms
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8-Aza-2,6-dihydroxypurine
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2,6-Dihydroxy-8-azapurine
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8-AZAXANTHINE
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.927812
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-2.8562403
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LogD (pH = 7.4)
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-3.9961543
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Log P
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-0.3253688
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Molar Refractivity
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34.4631 cm3
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Polarizability
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11.739328 Å3
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Polar Surface Area
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102.26 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Purity
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≥85%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent