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964-26-1 molecular structure
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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

ChemBase ID: 3447
Molecular Formular: C9H13N2O8P
Molecular Mass: 308.181881
Monoisotopic Mass: 308.04095202
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

Cite this record

CBID:3447 http://www.chembase.cn/molecule-3447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
dump
Synonyms
dUMP
2'-deoxyuridylic acid
Deoxyuridine monophosphate
CAS Number
964-26-1
PubChem SID
160966886
46506977
PubChem CID
688
65063
CHEMBL
211312
Chemspider ID
58574
MeSH Name
2'-deoxyuridine-5'-monophosphate
Wikipedia Title
Deoxyuridine_monophosphate

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.2327576  H Acceptors
H Donor LogD (pH = 5.5) -4.0785513 
LogD (pH = 7.4) -5.163751  Log P -1.6381701 
Molar Refractivity 61.9278 cm3 Polarizability 24.777908 Å3
Polar Surface Area 145.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.42  LOG S -1.59 
Solubility (Water) 7.97e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB03800 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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