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164256382 molecular structure
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6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 200472
Molecular Formular: C13H13N3O5
Molecular Mass: 291.25942
Monoisotopic Mass: 291.08552053
SMILES and InChIs

SMILES:
c1(c(n(c(=O)[nH]c1=O)C)O)C1c2c(c(ncc2CO1)C)O
Canonical SMILES:
Cc1ncc2c(c1O)C(OC2)c1c(=O)[nH]c(=O)n(c1O)C
InChI:
InChI=1S/C13H13N3O5/c1-5-9(17)7-6(3-14-5)4-21-10(7)8-11(18)15-13(20)16(2)12(8)19/h3,10,17,19H,4H2,1-2H3,(H,15,18,20)
InChIKey:
AYEFTMIFJPPRJO-UHFFFAOYSA-N

Cite this record

CBID:200472 http://www.chembase.cn/molecule-200472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-3H-pyrimidine-2,4-dione
PubChem SID
164256382
PubChem CID
3581913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3581913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3433037  H Acceptors
H Donor LogD (pH = 5.5) -1.0310938 
LogD (pH = 7.4) -1.8750671  Log P -0.9904627 
Molar Refractivity 80.2804 cm3 Polarizability 26.883823 Å3
Polar Surface Area 111.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Rotamers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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