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Summary Geometry Related PDB entries

PU3

Summary

Name:	9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE
Formula:	C19 H25 N5 O3
Formal charge:	0
Formula weight:	371.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
OpenEye OEToolkits	1.5.0	9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2nc(n(c2nc1)CCCC)Cc3cc(OC)c(OC)c(OC)c3)N
SMILES_CANONICAL	CACTVS	3.341	CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13
SMILES	CACTVS	3.341	CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
InChIKey	InChI	1.03	TUOSCZDRWRYPRS-UHFFFAOYSA-N

218853

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