-
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
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
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
6.7651343
|
H Acceptors
|
5
|
H Donor
|
3
|
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
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent