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58-97-9 molecular structure
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{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

ChemBase ID: 130104
Molecular Formular: C9H13N2O9P
Molecular Mass: 324.181281
Monoisotopic Mass: 324.03586664
SMILES and InChIs

SMILES:
c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
InChI:
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey:
DJJCXFVJDGTHFX-XVFCMESISA-N

Cite this record

CBID:130104 http://www.chembase.cn/molecule-130104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
uridylate
Synonyms
Uridine monophosphate
CAS Number
58-97-9
PubChem SID
162224389
PubChem CID
6030
Chemspider ID
5808
MeSH Name
Uridine+monophosphate
Wikipedia Title
Uridine_monophosphate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2255025  H Acceptors
H Donor LogD (pH = 5.5) -4.98036 
LogD (pH = 7.4) -6.070781  Log P -2.538808 
Molar Refractivity 63.4385 cm3 Polarizability 25.509138 Å3
Polar Surface Area 165.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
good, also in methanol expand Show data source
Melting Point
202 °C (dec.) expand Show data source
pKa
1.0, 6.4, 9.5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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