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51998-91-5 molecular structure
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2-(benzylsulfanyl)-6-chloro-9H-purine

ChemBase ID: 815971
Molecular Formular: C12H9ClN4S
Molecular Mass: 276.74466
Monoisotopic Mass: 276.02364499
SMILES and InChIs

SMILES:
c1nc2c(nc(nc2[nH]1)SCc1ccccc1)Cl
Canonical SMILES:
Clc1nc(SCc2ccccc2)nc2c1nc[nH]2
InChI:
InChI=1S/C12H9ClN4S/c13-10-9-11(15-7-14-9)17-12(16-10)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
InChIKey:
VBPLCCYCWKFWAJ-UHFFFAOYSA-N

Cite this record

CBID:815971 http://www.chembase.cn/molecule-815971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzylsulfanyl)-6-chloro-9H-purine
IUPAC Traditional name
2-(benzylsulfanyl)-6-chloro-9H-purine
Synonyms
2-BENZYLSULFANYL-6-CHLORO-9H-PURINE
CAS Number
51998-91-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39409 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39409 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.381859  H Acceptors
H Donor LogD (pH = 5.5) 3.4553232 
LogD (pH = 7.4) 3.451332  Log P 3.455376 
Molar Refractivity 74.8182 cm3 Polarizability 28.67786 Å3
Polar Surface Area 54.46 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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INTERNET

INTERNET

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