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623925-47-3 molecular structure
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(2R,3S,5S)-5-(6-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

ChemBase ID: 813768
Molecular Formular: C10H11ClN4O3
Molecular Mass: 270.67234
Monoisotopic Mass: 270.05196791
SMILES and InChIs

SMILES:
O1[C@@H]([C@H](C[C@H]1n1cnc2c(ncnc12)Cl)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](C[C@@H]1O)n1cnc2c1ncnc2Cl
InChI:
InChI=1S/C10H11ClN4O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2/t5-,6+,7-/m0/s1
InChIKey:
PGEULCIODBNODW-XVMARJQXSA-N

Cite this record

CBID:813768 http://www.chembase.cn/molecule-813768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,5S)-5-(6-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
IUPAC Traditional name
(2R,3S,5S)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Synonyms
(2R,3S,5S)-5-(6-chloro-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CAS Number
623925-47-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35850 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35850 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.886744  H Acceptors
H Donor LogD (pH = 5.5) -0.13178515 
LogD (pH = 7.4) -0.13163756  Log P -0.13163553 
Molar Refractivity 62.5371 cm3 Polarizability 24.735064 Å3
Polar Surface Area 93.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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