-
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
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
|
|
EC Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
1.2327574
|
H Acceptors
|
7
|
H Donor
|
3
|
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
|
4
|
Lipinski's Rule of Five
|
true
|
PATENTS
PATENTS
PubChem Patent
Google Patent