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40769-66-2 molecular structure
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ethyl 9H-purine-6-carboxylate

ChemBase ID: 813764
Molecular Formular: C8H8N4O2
Molecular Mass: 192.17472
Monoisotopic Mass: 192.06472552
SMILES and InChIs

SMILES:
c1nc2c(ncnc2[nH]1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ncnc2c1nc[nH]2
InChI:
InChI=1S/C8H8N4O2/c1-2-14-8(13)6-5-7(11-3-9-5)12-4-10-6/h3-4H,2H2,1H3,(H,9,10,11,12)
InChIKey:
MPKAIUJOHFMCPO-UHFFFAOYSA-N

Cite this record

CBID:813764 http://www.chembase.cn/molecule-813764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 9H-purine-6-carboxylate
IUPAC Traditional name
ethyl 9H-purine-6-carboxylate
Synonyms
ethyl 9H-purine-6-carboxylate
CAS Number
40769-66-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35846 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35846 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.453972  H Acceptors
H Donor LogD (pH = 5.5) 0.24729343 
LogD (pH = 7.4) 0.24605815  Log P 0.24959093 
Molar Refractivity 47.9873 cm3 Polarizability 18.5419 Å3
Polar Surface Area 80.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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