Home > Compound List > Compound details
69-89-6 molecular structure
click picture or here to close

7H-purine-2,6-diol

ChemBase ID: 130197
Molecular Formular: C5H4N4O2
Molecular Mass: 152.11086
Monoisotopic Mass: 152.03342539
SMILES and InChIs

SMILES:
c1[nH]c2c(n1)nc(nc2O)O
Canonical SMILES:
Oc1nc(O)c2c(n1)nc[nH]2
InChI:
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey:
LRFVTYWOQMYALW-UHFFFAOYSA-N

Cite this record

CBID:130197 http://www.chembase.cn/molecule-130197.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7H-purine-2,6-diol
IUPAC Traditional name
purine-2,6-diol
Synonyms
1H-Purine-2,6-diol
Xanthine
CAS Number
69-89-6
PubChem SID
162224481
PubChem CID
1188
CHEBI ID
17712
CHEMBL
1424
Chemspider ID
1151
DrugBank ID
DB02134
KEGG ID
C00385
Unique Ingredient Identifier
1AVZ07U9S7
Wikipedia Title
Xanthine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.225267  H Acceptors
H Donor LogD (pH = 5.5) 0.32699227 
LogD (pH = 7.4) 0.32132506  Log P 0.3271111 
Molar Refractivity 37.4269 cm3 Polarizability 13.540301 Å3
Polar Surface Area 94.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
1 g/ 14.5 L @ 16 °C
1 g/1.4 L @ 100 °C in water
expand Show data source
Apperance
White solid expand Show data source
Melting Point
decomposes expand Show data source
Safety Statements
R expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle