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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
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ChemBase ID:
200472
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Molecular Formular:
C13H13N3O5
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Molecular Mass:
291.25942
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Monoisotopic Mass:
291.08552053
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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
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Cite this record
CBID:200472 http://www.chembase.cn/molecule-200472.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-3H-pyrimidine-2,4-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.3433037
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.0310938
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LogD (pH = 7.4)
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-1.8750671
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Log P
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-0.9904627
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Molar Refractivity
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80.2804 cm3
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Polarizability
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26.883823 Å3
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Polar Surface Area
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111.99 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Rotamers
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent