PU6

8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

Created: 2004-03-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count16
2D diagram of PU6
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Chemical Component Summary

Name8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
Systematic Name (OpenEye OEToolkits)8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-purin-6-amine
FormulaC17 H19 N5 O2
Molecular Weight325.365
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O1c2ccc(cc2OC1)Cc3nc4c(ncnc4n3CCCC)N
SMILESCACTVS3.341CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14
SMILESOpenEye OEToolkits1.5.0CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4
Canonical SMILESCACTVS3.341 CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4
InChIInChI1.03 InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
InChIKeyInChI1.03 JCDXXNIRWRRGBX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB08436 
Name8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
Groups experimental
Synonyms8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

Drug Targets

NameTarget SequencePharmacological ActionActions
Heat shock protein HSP 90-alphaMPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELIS...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 448968
ChEMBL CHEMBL326564