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13276-43-2 molecular structure
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2-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 164347
Molecular Formular: C10H11ClN4O5
Molecular Mass: 302.67114
Monoisotopic Mass: 302.04179715
SMILES and InChIs

SMILES:
[nH]1c(nc2c(c1=O)ncn2[C@H]1C([C@H]([C@H](O1)CO)O)O)Cl
Canonical SMILES:
OC[C@H]1O[C@H](C([C@H]1O)O)n1cnc2c1nc(Cl)[nH]c2=O
InChI:
InChI=1S/C10H11ClN4O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,19)/t3-,5+,6?,9-/m1/s1
InChIKey:
NDSPCQCIHGSYAS-ACJOCUEISA-N

Cite this record

CBID:164347 http://www.chembase.cn/molecule-164347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
2-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Synonyms
2-CIDO
2-Chloroinosine
CAS Number
13276-43-2
PubChem SID
162258482
PubChem CID
71314746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C367150 external link Add to cart
PubChem 71314746 external link
Data Source Data ID Price
TRC
C367150 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.046837  H Acceptors
H Donor LogD (pH = 5.5) -1.4338713 
LogD (pH = 7.4) -1.8362856  Log P -1.4231126 
Molar Refractivity 66.5353 cm3 Polarizability 25.119776 Å3
Polar Surface Area 129.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Tan Solid expand Show data source
Melting Point
>140°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C367150 external link
Halogenated nucleoside.

REFERENCES

REFERENCES

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  • • Sodum, R., et al.: Chem. Res. Toxicol., 11, 1453 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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