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7306-68-5 molecular structure
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6-chloro-9-(oxan-2-yl)-9H-purine

ChemBase ID: 66972
Molecular Formular: C10H11ClN4O
Molecular Mass: 238.67354
Monoisotopic Mass: 238.06213867
SMILES and InChIs

SMILES:
n1cn(c2ncnc(c12)Cl)C1CCCCO1
Canonical SMILES:
Clc1ncnc2c1ncn2C1CCCCO1
InChI:
InChI=1S/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2
InChIKey:
QSTASPNCKDPSAH-UHFFFAOYSA-N

Cite this record

CBID:66972 http://www.chembase.cn/molecule-66972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-9-(oxan-2-yl)-9H-purine
IUPAC Traditional name
6-chloro-9-(oxan-2-yl)purine
Synonyms
6-Chloropurine-THP
6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
6-CHLORO-9-(TETRAHYDRO-2-PYRANYL)-PURINE
CAS Number
7306-68-5
MDL Number
MFCD00022821
PubChem SID
162032708
PubChem CID
97740

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.651771  LogD (pH = 7.4) 1.651919 
Log P 1.6519208  Molar Refractivity 60.3817 cm3
Polarizability 23.382618 Å3 Polar Surface Area 52.83 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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