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sodium [5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
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ChemBase ID:
133239
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Molecular Formular:
C9H12N2NaO8P
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Molecular Mass:
330.163711
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Monoisotopic Mass:
330.02289627
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SMILES and InChIs
SMILES:
c1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)([O-])O)O.[Na+]
Canonical SMILES:
OC1CC(OC1COP(=O)(O)[O-])n1ccc(=O)[nH]c1=O.[Na+]
InChI:
InChI=1S/C9H13N2O8P.Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17;/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17);/q;+1/p-1
InChIKey:
NICYAPNGMNYPPH-UHFFFAOYSA-M
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Cite this record
CBID:133239 http://www.chembase.cn/molecule-133239.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium [5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
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IUPAC Traditional name
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sodium [5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
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Synonyms
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dUMP
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2′-Deoxyuridine 5′-mono-phos-phate disodium salt
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CAS Number
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EC Number
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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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1.2327576
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-4.0785513
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LogD (pH = 7.4)
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-5.163751
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Log P
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-1.6381701
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Molar Refractivity
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60.8061 cm3
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Polarizability
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24.65889 Å3
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Polar Surface Area
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148.46 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
D3876
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Application 2′-Deoxyuridine 5′-monophosphate (dUMP) is used by the enzyme thymidylate synthetase (TS) (EC 2.1.1.45) for the de novo production of dTMP. dUMP is used as the reference substrate in studies of dUMP analogues in potential chemotherapy applications. |
PATENTS
PATENTS
PubChem Patent
Google Patent