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ethyl {[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]sulfanyl}(propylsulfanyl)phosphinate
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ChemBase ID:
84452
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Molecular Formular:
C10H17N2O4PS2
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Molecular Mass:
324.356741
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Monoisotopic Mass:
324.03673566
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SMILES and InChIs
SMILES:
[nH]1c(=O)[nH]c(cc1=O)CSP(=O)(SCCC)OCC
Canonical SMILES:
CCCSP(=O)(SCc1cc(=O)[nH]c(=O)[nH]1)OCC
InChI:
InChI=1S/C10H17N2O4PS2/c1-3-5-18-17(15,16-4-2)19-7-8-6-9(13)12-10(14)11-8/h6H,3-5,7H2,1-2H3,(H2,11,12,13,14)
InChIKey:
FSLAQOJRIPBXOZ-UHFFFAOYSA-N
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Cite this record
CBID:84452 http://www.chembase.cn/molecule-84452.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl {[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]sulfanyl}(propylsulfanyl)phosphinate
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IUPAC Traditional name
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ethyl [(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]sulfanyl(propylsulfanyl)phosphinate
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Synonyms
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S-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl] O-ethyl S-propyl phosphodithioate
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MDL Number
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PubChem SID
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PubChem CID
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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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9.690334
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.9295245
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LogD (pH = 7.4)
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0.9273576
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Log P
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0.92955214
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Molar Refractivity
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80.299 cm3
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Polarizability
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30.935287 Å3
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Polar Surface Area
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84.5 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent