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164238331 molecular structure
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[3-(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

ChemBase ID: 182421
Molecular Formular: C13H16N2O7
Molecular Mass: 312.27534
Monoisotopic Mass: 312.09575086
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c(=O)cc1)C1OC(C(C1)OC(=O)C)COC(=O)C
Canonical SMILES:
CC(=O)OC1CC(OC1COC(=O)C)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C13H16N2O7/c1-7(16)20-6-10-9(21-8(2)17)5-12(22-10)15-4-3-11(18)14-13(15)19/h3-4,9-10,12H,5-6H2,1-2H3,(H,14,18,19)
InChIKey:
XCLQOCSQUSRPDH-UHFFFAOYSA-N

Cite this record

CBID:182421 http://www.chembase.cn/molecule-182421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[3-(acetyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem SID
164238331
PubChem CID
556908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 556908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.705757  H Acceptors
H Donor LogD (pH = 5.5) -0.63238 
LogD (pH = 7.4) -0.6344714  Log P -0.63235325 
Molar Refractivity 69.3579 cm3 Polarizability 27.903975 Å3
Polar Surface Area 111.24 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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