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52083-48-4 molecular structure
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4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoic acid

ChemBase ID: 239629
Molecular Formular: C11H14N4O4
Molecular Mass: 266.25326
Monoisotopic Mass: 266.10150495
SMILES and InChIs

SMILES:
c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCCC(=O)O
Canonical SMILES:
OC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChI:
InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChIKey:
KCQMWMWEALWVLJ-UHFFFAOYSA-N

Cite this record

CBID:239629 http://www.chembase.cn/molecule-239629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butanoic acid
IUPAC Traditional name
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoic acid
Synonyms
4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
CAS Number
52083-48-4
MDL Number
MFCD06357903
PubChem SID
164295539
PubChem CID
104071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11053 external link Add to cart Please log in.
Data Source Data ID
PubChem 104071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7585762  H Acceptors
H Donor LogD (pH = 5.5) -2.2842183 
LogD (pH = 7.4) -3.8229134  Log P -0.5419883 
Molar Refractivity 65.3702 cm3 Polarizability 24.074614 Å3
Polar Surface Area 95.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
167 - 169°C expand Show data source
Hydrophobicity(logP)
-0.075 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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