PU2

8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE

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

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1 entries where PU2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	16

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Chemical Component Summary
Name	8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
Systematic Name (OpenEye OEToolkits)	8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine
Formula	C₁₄ H₁₄ F N₅ O₂
Molecular Weight	303.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc2nc1nc(nc1c(n2)N)Cc3cc(OC)ccc3OC
SMILES	CACTVS	3.341	COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC
Canonical SMILES	CACTVS	3.341	COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC
InChI	InChI	1.03	InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
InChIKey	InChI	1.03	MWHAHELTVGJGFJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03093
Name	8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine
Groups	experimental
Synonyms	8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Heat shock protein HSP 90-alpha	MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELIS...	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