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2004-06-0 molecular structure
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(3R,4S,5R)-2-[(6-chloro-9H-purin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 68226
Molecular Formular: C10H11ClN4O5
Molecular Mass: 302.67114
Monoisotopic Mass: 302.04179715
SMILES and InChIs

SMILES:
n1cn(c2ncnc(c12)Cl)OC1[C@H](O)[C@H](O)[C@H](O1)CO
Canonical SMILES:
OC[C@H]1OC([C@@H]([C@@H]1O)O)On1cnc2c1ncnc2Cl
InChI:
InChI=1S/C10H11ClN4O5/c11-8-5-9(13-2-12-8)15(3-14-5)20-10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10?/m1/s1
InChIKey:
VWALXVRWDCQLCN-VTHZCTBJSA-N

Cite this record

CBID:68226 http://www.chembase.cn/molecule-68226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5R)-2-[(6-chloro-9H-purin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(3R,4S,5R)-2-[(6-chloropurin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms
6-Chloropurine-9-riboside
CAS Number
2004-06-0
PubChem SID
162033958
PubChem CID
54413911

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 54413911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.216737  H Acceptors
H Donor LogD (pH = 5.5) -1.5504196 
LogD (pH = 7.4) -1.5503021  Log P -1.5502939 
Molar Refractivity 66.8087 cm3 Polarizability 26.19174 Å3
Polar Surface Area 122.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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