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PU0

Summary
Name:9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
Formula:C18 H22 F N5 O2
Formal charge:0
Formula weight:359.398 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.049-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine
OpenEye OEToolkits1.5.09-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-purin-6-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1nc(c2nc(n(c2n1)CCCC)Cc3cc(OC)ccc3OC)N
SMILES_CANONICALCACTVS3.341CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
SMILESCACTVS3.341CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC
SMILESOpenEye OEToolkits1.5.0CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC
InChIInChI1.03InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
InChIKeyInChI1.03PASRTKOWXJDFFV-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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