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51432-32-7 molecular structure
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sodium [5-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

ChemBase ID: 132196
Molecular Formular: C9H11BrN2NaO8P
Molecular Mass: 409.059771
Monoisotopic Mass: 407.93340823
SMILES and InChIs

SMILES:
c1c(c(=O)[nH]c(=O)n1C1CC(C(O1)COP(=O)([O-])O)O)Br.[Na+]
Canonical SMILES:
OC1CC(OC1COP(=O)(O)[O-])n1cc(Br)c(=O)[nH]c1=O.[Na+]
InChI:
InChI=1S/C9H12BrN2O8P.Na/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18;/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18);/q;+1/p-1
InChIKey:
YMVQDGVAMGINEQ-UHFFFAOYSA-M

Cite this record

CBID:132196 http://www.chembase.cn/molecule-132196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium [5-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
IUPAC Traditional name
sodium [5-(5-bromo-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Synonyms
5-Bromo-2′-deoxyuridine 5′-monophosphate sodium salt
CAS Number
51432-32-7
EC Number
257-200-8
MDL Number
MFCD00057406
PubChem SID
162226473
PubChem CID
71308531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B2506 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2327574  H Acceptors
H Donor LogD (pH = 5.5) -3.2542665 
LogD (pH = 7.4) -4.424529  Log P -0.8126765 
Molar Refractivity 68.4154 cm3 Polarizability 27.740961 Å3
Polar Surface Area 148.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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