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TRR

Summary
Name:2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM
Formula:C14 H19 N4 O3
Formal charge:1
Formula weight:291.326 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium
OpenEye OEToolkits1.5.05-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C
SMILES_CANONICALCACTVS3.341COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC
SMILESCACTVS3.341COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N
SMILESOpenEye OEToolkits1.5.0COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N
InChIInChI1.03InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
InChIKeyInChI1.03IEDVJHCEMCRBQM-UHFFFAOYSA-O

218853

PDB entries from 2024-04-24

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