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164256642 molecular structure
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1-(butan-2-yl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 200732
Molecular Formular: C16H19N3O4S
Molecular Mass: 349.40476
Monoisotopic Mass: 349.1096271
SMILES and InChIs

SMILES:
c1(c(n(c(=S)[nH]c1=O)C(CC)C)O)C1c2c(c(ncc2CO1)C)O
Canonical SMILES:
CCC(n1c(=S)[nH]c(=O)c(c1O)C1OCc2c1c(O)c(nc2)C)C
InChI:
InChI=1S/C16H19N3O4S/c1-4-7(2)19-15(22)11(14(21)18-16(19)24)13-10-9(6-23-13)5-17-8(3)12(10)20/h5,7,13,20,22H,4,6H2,1-3H3,(H,18,21,24)
InChIKey:
IAEWABWESGTFLQ-UHFFFAOYSA-N

Cite this record

CBID:200732 http://www.chembase.cn/molecule-200732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(butan-2-yl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-(sec-butyl)-2-sulfanylidene-3H-pyrimidin-4-one
PubChem SID
164256642
PubChem CID
3431347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3431347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7651343  H Acceptors
H Donor LogD (pH = 5.5) 1.2400501 
LogD (pH = 7.4) 0.8006604  Log P 1.3720427 
Molar Refractivity 101.9627 cm3 Polarizability 35.640724 Å3
Polar Surface Area 94.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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PATENTS

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