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161923-50-8 molecular structure
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl acetate

ChemBase ID: 164336
Molecular Formular: C16H17ClN4O8
Molecular Mass: 428.78118
Monoisotopic Mass: 428.0734912
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)O)Cl)COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(O)nc2Cl)COC(=O)C
InChI:
InChI=1S/C16H17ClN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(17)19-16(25)20-14(10)21/h5,9,11-12,15H,4H2,1-3H3,(H,19,20,25)/t9-,11-,12-,15-/m1/s1
InChIKey:
UDPLUTIBYLKPII-SDBHATRESA-N

Cite this record

CBID:164336 http://www.chembase.cn/molecule-164336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-hydroxypurin-9-yl)oxolan-2-yl]methyl acetate
Synonyms
6-Chloro-1,9-dihydro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-2H-purin-2-one
6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine
CAS Number
161923-50-8
PubChem SID
162258471
PubChem CID
10094121

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C366750 external link Add to cart
PubChem 10094121 external link
Data Source Data ID Price
TRC
C366750 external link Add to cart Please log in.
Data Source Data ID
PubChem 10094121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.628591  H Acceptors
H Donor LogD (pH = 5.5) 0.66632235 
LogD (pH = 7.4) 0.6663208  Log P 0.66632336 
Molar Refractivity 93.4292 cm3 Polarizability 37.6925 Å3
Polar Surface Area 151.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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