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76360-93-5 molecular structure
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1-(2-methoxyethyl)-7-(methylsulfanyl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione

ChemBase ID: 53365
Molecular Formular: C10H11N3O4S
Molecular Mass: 269.27704
Monoisotopic Mass: 269.04702685
SMILES and InChIs

SMILES:
n1c(nc2c(c1)c(=O)oc(=O)n2CCOC)SC
Canonical SMILES:
COCCn1c(=O)oc(=O)c2c1nc(SC)nc2
InChI:
InChI=1S/C10H11N3O4S/c1-16-4-3-13-7-6(8(14)17-10(13)15)5-11-9(12-7)18-2/h5H,3-4H2,1-2H3
InChIKey:
BLSDODAIMSRMBK-UHFFFAOYSA-N

Cite this record

CBID:53365 http://www.chembase.cn/molecule-53365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyethyl)-7-(methylsulfanyl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
IUPAC Traditional name
1-(2-methoxyethyl)-7-(methylsulfanyl)pyrimido[4,5-d][1,3]oxazine-2,4-dione
Synonyms
1-(2-Methoxyethyl)-7-(methylthio)-1H-pyrimido-[4,5-d][1,3]oxazine-2,4-dione
CAS Number
76360-93-5
MDL Number
MFCD17011936
PubChem SID
162058128
PubChem CID
20562044

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 20562044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2711475  LogD (pH = 7.4) 1.271149 
Log P 1.271149  Molar Refractivity 65.6684 cm3
Polarizability 24.73262 Å3 Polar Surface Area 81.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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