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1256346-16-3 molecular structure
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[1,3-bis(methoxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]boronic acid

ChemBase ID: 290684
Molecular Formular: C8H13BN2O6
Molecular Mass: 244.00962
Monoisotopic Mass: 244.08666655
SMILES and InChIs

SMILES:
O=c1c(B(O)O)cn(COC)c(=O)n1COC
Canonical SMILES:
COCn1cc(B(O)O)c(=O)n(c1=O)COC
InChI:
InChI=1S/C8H13BN2O6/c1-16-4-10-3-6(9(14)15)7(12)11(5-17-2)8(10)13/h3,14-15H,4-5H2,1-2H3
InChIKey:
VBZNFSMDERGTIM-UHFFFAOYSA-N

Cite this record

CBID:290684 http://www.chembase.cn/molecule-290684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1,3-bis(methoxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]boronic acid
IUPAC Traditional name
1,3-bis(methoxymethyl)-2,4-dioxopyrimidin-5-ylboronic acid
Synonyms
(1,3-Bis(methoxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid
CAS Number
1256346-16-3
PubChem SID
180676215
PubChem CID
53216412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230016 Please log in.
Data Source Data ID
PubChem 53216412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2662  LogD (pH = 7.4) 0.2662 
Log P 0.2662  Molar Refractivity 52.0007 cm3
Polarizability 21.749485 Å3 Polar Surface Area 99.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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