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{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
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ChemBase ID:
3447
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Molecular Formular:
C9H13N2O8P
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Molecular Mass:
308.181881
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Monoisotopic Mass:
308.04095202
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SMILES and InChIs
SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O
Canonical SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C9H13N2O8P/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)/t5-,6+,8+/m0/s1
InChIKey:
JSRLJPSBLDHEIO-SHYZEUOFSA-N
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Cite this record
CBID:3447 http://www.chembase.cn/molecule-3447.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
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IUPAC Traditional name
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Synonyms
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dUMP
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2'-deoxyuridylic acid
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Deoxyuridine monophosphate
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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MeSH Name
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
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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4
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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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61.9278 cm3
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Polarizability
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24.777908 Å3
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Polar Surface Area
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145.63 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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Log P
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-1.42
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LOG S
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-1.59
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Solubility (Water)
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7.97e+00 g/l
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent