05Z

6-benzylthio-2-chloropurine

Created: 2021-05-28
Last modified:  2022-05-04

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Chemical Details

Formal Charge0
Atom Count27
Chiral Atom Count0
Bond Count29
Aromatic Bond Count16
2D diagram of 05Z

Chemical Component Summary

Name6-benzylthio-2-chloropurine
Synonyms2-chloranyl-6-phenylmethylsulfanyl-7H-purine
Systematic Name (OpenEye OEToolkits)2-chloranyl-6-(phenylmethylsulfanyl)-7~{H}-purine
FormulaC12 H9 Cl N4 S
Molecular Weight276.745
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Clc1nc(SCc2ccccc2)c3[nH]cnc3n1
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CSc2c3c(nc[nH]3)nc(n2)Cl
Canonical SMILESCACTVS3.385 Clc1nc(SCc2ccccc2)c3[nH]cnc3n1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)CSc2c3c(nc[nH]3)nc(n2)Cl
InChIInChI1.03 InChI=1S/C12H9ClN4S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
InChIKeyInChI1.03 CLBBDQGSXQEBIT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 9970705