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164265942 molecular structure
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ethyl 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl]acetate

ChemBase ID: 210032
Molecular Formular: C20H21N5O5
Molecular Mass: 411.41124
Monoisotopic Mass: 411.1542688
SMILES and InChIs

SMILES:
c12n(c3c(n1)n(c(=O)n(c3=O)C)C)cc(n2CC(=O)OCC)c1ccc(cc1)OC
Canonical SMILES:
CCOC(=O)Cn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(cc1)OC
InChI:
InChI=1S/C20H21N5O5/c1-5-30-15(26)11-24-14(12-6-8-13(29-4)9-7-12)10-25-16-17(21-19(24)25)22(2)20(28)23(3)18(16)27/h6-10H,5,11H2,1-4H3
InChIKey:
LCLICTRQKUUIAO-UHFFFAOYSA-N

Cite this record

CBID:210032 http://www.chembase.cn/molecule-210032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl]acetate
IUPAC Traditional name
ethyl 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxoimidazo[1,2-g]purin-8-yl]acetate
PubChem SID
164265942
PubChem CID
4836172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7734988  LogD (pH = 7.4) 0.77349997 
Log P 0.7735  Molar Refractivity 119.1564 cm3
Polarizability 41.4695 Å3 Polar Surface Area 98.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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