DH3

2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE

Created:	2006-02-15
Last modified:	2024-09-27

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1 entries where DH3 is found as a standalone ligand1 entries where DH3 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of DH3

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Chemical Component Summary
Name	2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE
Systematic Name (OpenEye OEToolkits)	6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]hex-5-ynoic acid
Formula	C₁₉ H₂₂ N₄ O₄
Molecular Weight	370.402
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N
SMILES	CACTVS	3.341	COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N
Canonical SMILES	CACTVS	3.341	COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	JAGSWKLZBKKKJP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5271440
ChEMBL	CHEMBL300419

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