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105784-83-6 molecular structure
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1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 151058
Molecular Formular: C9H11IN2O4
Molecular Mass: 338.09911
Monoisotopic Mass: 337.97635484
SMILES and InChIs

SMILES:
c1c(c(=O)[nH]c(=O)n1[C@H]1CC[C@H](O1)CO)I
Canonical SMILES:
OC[C@@H]1CC[C@@H](O1)n1cc(I)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(H,11,14,15)/t5-,7+/m0/s1
InChIKey:
OBGFSDPYSQAECJ-CAHLUQPWSA-N

Cite this record

CBID:151058 http://www.chembase.cn/molecule-151058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrimidine-2,4-dione
Synonyms
5-Iodo-2′,3′-dideoxyuridine
2′,3′-Dideoxy-5-iodouridine
5-碘-2′,3′-二脱氧尿苷
2′,3′-二脱氧-5-碘尿苷
CAS Number
105784-83-6
MDL Number
MFCD00074877
Beilstein Number
5956836
PubChem SID
24862786
24859698
162245217
PubChem CID
451862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 451862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.056243  H Acceptors
H Donor LogD (pH = 5.5) 0.17854303 
LogD (pH = 7.4) 0.09422497  Log P 0.17973414 
Molar Refractivity 63.61 cm3 Polarizability 24.805817 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H11IN2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 327859 external link
Packaging
10, 25 mg in glass bottle
Application
Research tool for antiviral and anticancer studies.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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