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61135-33-9 molecular structure
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5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 125484
Molecular Formular: C11H12N2O5
Molecular Mass: 252.22338
Monoisotopic Mass: 252.07462149
SMILES and InChIs

SMILES:
C#Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](CO)O1
Canonical SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C#C)c(=O)[nH]c1=O
InChI:
InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey:
CDEURGJCGCHYFH-DJLDLDEBSA-N

Cite this record

CBID:125484 http://www.chembase.cn/molecule-125484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-ethynyl-2'-deoxyuridine
Synonyms
2'-Deoxy-5-ethynyluridine
5-Ethynyl-2′-deoxyuridine
5-Ethynyl-2'-deoxyuridine
CAS Number
61135-33-9
PubChem SID
162219834
PubChem CID
472172
CHEMBL
222932
Chemspider ID
414657
MeSH Name
5-ethynyl-2'-deoxyuridine
Wikipedia Title
5-Ethynyl-2'-deoxyuridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.441868  H Acceptors
H Donor LogD (pH = 5.5) -1.4816887 
LogD (pH = 7.4) -1.4855207  Log P -1.4816397 
Molar Refractivity 58.4746 cm3 Polarizability 22.746983 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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