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DH3

Summary
Name:2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE
Formula:C19 H22 N4 O4
Formal charge:0
Formula weight:370.402 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.046-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid
OpenEye OEToolkits1.5.06-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]hex-5-ynoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N
SMILES_CANONICALCACTVS3.341COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
SMILESCACTVS3.341COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N
SMILESOpenEye OEToolkits1.5.0COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N
InChIInChI1.03InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyInChI1.03JAGSWKLZBKKKJP-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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